Solvent Effect on the Interaction of C20 and N2H2

Solvent Effect on the Interaction of C20 and N2H2 Solvent effect on the interaction of C20 and N2H2: A theoretical study Reza Ghiasi*,1, Hanieh Alavi2 Abstract: In this work, the interaction of C20 and N2H2 fragment was investigated in the M062X/6-311G(d,p) level of theory in both gas and solution phases. The influence of solvent on the interaction energy, structural parameters, frontier orbital energies and hyperpolarizability of C20†¦N2H2 complex has been explored. The interaction energies obtained with standard method were corrected by basis set superposition error (BSSE) during the geometry optimization for all complexes at the same levels of theory. The thermodynamic properties of the C20†¦N2H2 molecule at vacuum phase and different solvents have been calculated. Keywords: C20 cage, C20†¦N2H2 molecules, Frontier orbitals, solvent effect, hyperpolarizability. Introduction C20 molecule is potentially the smallest fullerene, and its structure has been investigated theoretically and experimentally [1-6]. This molecules has been generated and characterized in the gas phase [7]. Owing to its attractive structure, this ambiguous molecule has been the subject of many theoretical investigations [8, 9]. Fullerenes are considered as promising candidates for basic elements in nanoscale devices, and several examples of fullerene-based devices have been already investigated both experimentally and theoretically [10, 11]. Modification of C20 is a matter of general interest for experimentalists as well theoreticians to look into the structural as well as electronic properties. As a recent research, for instant, structure and properties of fullerene C20 and its derivatives C20(C2H2)n and C20(C2H4)n (n=1–4) have been studied [12]. These calculations showed that the most stable fullerene C20 and its derivatives C20(C2H2)n and C20(C2H4)n (n=1–3) reveal sig nificant aromaticity, while C20(C2H2)4 and C20(C2H4)4 have no spherical aromaticity. Also, heteroatom impacts on structure, stability and aromaticity of XnC20-n fullerenes have been explored [13]. The interaction of C20 with N2X2 (X=H, F, Cl, Br, Me) have been investigated theoretically [14]. Structure, aromaticity, frontier orbital analysis and the natural bond analysis of C20†¦N2X2 complexes have been explored, and the influence of the basis set and methods on the structure and interaction energies of these complexes have been explored. In the present work, extensive theoretical calculations on fullerene C20 and their interactions with N2H2 have been performed in both gas and solution phases. The Structure, frontier orbital analysis and hyperpolarizability of the C20†¦N2H2 have been explored. We also discuss the influence of the solvent on the structure properties of C20†¦N2H2 molecule. Computational Methods All calculations were carried out with the Gaussian 09 suite of program [15]. The calculations of systems contain C, and N described by the standard 6-311G(d,p) basis set [16-19]. Geometry optimization was performed utilizing with the hybrid functional of Truhlar and Zhao (M062X) [20]. A vibrational analysis was performed at each stationary point found, that confirm its identity as an energy minimum. The interaction energy, IE, can be evaluated from the difference between energy of the complex and sum of the energies of the C20 and N2H2: I.E = E(complex) – [E (C20)+ E(N2H2)] The calculated interaction energies were corrected for basis set superposition errors (BSSE), which were computed for all calculations using the counterpoise correction method of Boys and Bernardi [21]. Geometries were optimized at this level of theory without any symmetry constraints followed by the calculations of the first order hyperpolarizabilities. The total static first hyperpolarizability à ¯Ã‚ Ã‚ ¢ was obtained from the following relation: upon calculating the individual static components Due to the Kleinman symmetry [22]: à ¯Ã‚ Ã‚ ¢xyy = à ¯Ã‚ Ã‚ ¢ yxy = à ¯Ã‚ Ã‚ ¢ yyx ; à ¯Ã‚ Ã‚ ¢yyz = à ¯Ã‚ Ã‚ ¢ yzy = à ¯Ã‚ Ã‚ ¢ zyy,†¦ one finally obtains the equation that has been employed: We have studied the solvation effects by using self-consistent reaction field (SCRF) approach, in particular using the polarizable continuum model (PCM) [23]. Using this method, the geometry of the studied complex was re-optimized and the hyperpolarizability was calculated by the same functionals and basis sets. Results and discussion Energetic The computed interaction energies (I.E) and the corrected interaction energies (I.E corrected) for the C20†¦N2H2 complex (Figure 1) in gas phase and various solvents have been gathered in Table 1. It can be expected interaction between C20 and N2H2 increases in the presence of more polar solvents. Figure 2 presents a good correlation between interaction energies values and dielectric constants of solvents. On the other hand, the comparison of interaction energy value in gas phase and solution phase show more interaction between C20 and N2H2 in solution phase. Thermochemical Analysis Thermochemical analysis is studied for all complexes. The values of à ¯Ã‚ Ã¢â‚¬Å¾H, à ¯Ã‚ Ã¢â‚¬Å¾G and K are reported in Table 2 in which the individual terms are referred to a temperature of 298 K. The reaction can be considered as: C20 + N2H2à ¯Ã¢â‚¬Å¡Ã‚ ® C20†¦N2H2 As can be verified, the à ¯Ã‚ Ã¢â‚¬Å¾G values increase in solution phase. The equilibrium constants of the all complexes are given in Table 2. This shows that the equilibrium constant is most vacuum phase. Dipole moments The dipole moments of C20†¦N2H2 complex in gas phase and different solvents have been listed in Table 3. As seen in Table 3, C20†¦N2H2 complex has less dipole moment in gas phase. In the solution phase, dipole moments increase with increasing of polarity of the solvents. Also, these values show a good relationship with interaction energies values (Figure 3). Polarizability The isotropic and anisotropic polarizability values of C20†¦N2H2 complex in gas phase and different solvents have been gathered in Table 3. As seen in Table 3, C20†¦N2H2 complex has less polarizability in gas phase. There is good correlation between isotropic polarzability values and dielectric constants of solvent (R2=0.948). Bond distances The NN and C..N bond distances of C20†¦N2H2 complex in gas phase and different solvents have been collected in Table 1. As seen from Table 1, the bond lengths increase in solution phase. There is minor dependence between bond distances and dielectric constants values. The comparison NN bond distances of free N2H2 and complexed molecule show the rising of this bond in C20†¦N2H2 complex. Molecular orbital analysis The energies of the frontier orbitals (HOMO, LUMO) along with the corresponding HOMO–LUMO energy gaps for of C20†¦N2H2 complex in gas phase and different solvents are given in Table 4. Inclusion of solvation effects leads also to changes on the molecular orbital energies (Table 4). In solution, HOMO and LUMO are destabilized, with respect to the corresponding values in vacuum. Also, HOMO-LUMO gap and hardness of C20†¦N2H2 complex in solution phase is more than gas phase. A good relationship between HOMO-LUMO gap and polarity of solvents (R2=0.954). The variations in this property may be illustrated by considering the fact that neutral or charged species enhance their effective radii in solution phase. This signifies that the electrostatic potential q/r will forever diminish from gas phase to solution phase. As a result, solvated species will reduce their effective hardness and subsequently become softer in the solution phase [24]. On the other hand, when the interaction between C20 and N2H2 increases, then the most hardness values have observed. There is a good linear correlation between interaction energies and hardness values (R2=0.949). Electrophilic charge transfer (ECT) of C20†¦N2H2 complex in gas and various solvents has been reported in Table 4. ECT is defined as the difference between à ¯Ã‚ Ã¢â‚¬Å¾Nmax values of interacting molecules: ECT = à ¯Ã‚ Ã¢â‚¬Å¾Nmax(N2H2) à ¯Ã‚ Ã¢â‚¬Å¾Nmax(C20) In this equation à ¯Ã‚ Ã¢â‚¬Å¾Nmax is defined as: The positive values of ECT reveal charge flow from C20 to N2H2. On the other hand, these values show the decreasing of charge transfer with increasing of solvent polarity. Hyperpolarizability It is illustrated that solvent polarity participate an important role on the first hyperpolarizabilities in dipolar molecules. The à ¯Ã‚ Ã‚ ¢tot , à ¯Ã‚ Ã‚ ¢x, à ¯Ã‚ Ã‚ ¢y, à ¯Ã‚ Ã‚ ¢z values of C20†¦N2H2 complex in different solvents have been listed in Table 5. These values indicate à ¯Ã‚ Ã‚ ¢tot values decrease from vacuum to solution phase (à ¯Ã‚ Ã‚ ¢total=0.0 for C20). The dependence of the first hyperpolarizability of the studied compound both on the dielectric constant of the media and the Onsager function has been investigated [25]. Figure 4 is typical for a dipolar reaction field interaction in the salvation process [25-28]. Therefore, the electronic reorganization in solution for C20†¦N2H2 complex acts an important effect on the resulting first hyperpolarizabilities. Conclusion: We showed in paper: The interaction energies values increase from vacuum to different solvents. In solution, HOMO and LUMO energies, hardness and chemical potential values are increased, with respect to the corresponding values in vacuum. On the other hand, electrophilicty values have been decreased in solution phase. The largest à ¯Ã‚ Ã‚ ¢tot values have been found in more polartity, and these values increase from vacuum to different solvents. References: [1]J. C. Grossman, L. Mitas, K. Raghavachari, Phys. Rev. Lett., 750, 3870 (1995). [2]E. J. Bylaska, P. R. Taylor, R. Kawai, J. H. Weare, J. Phys. Chem. A, 100, 6966 (1996). [3]R. Taylor, E. Bylaska, J. H. Weare, R. Kawai, Chem. Phys. Lett, 235, 558 (1995). [4]Z. Wang, P. Day, R. Pachte, Chem. Phys. Lett., 248, 121 (1996). [5]M. L. M. Jan, J. El-Yazal, J. Francois, Chem. Phys. Lett. , 248, 345 (1996). [6]S. Sokolova, A. Luchow, J. B. Anderson, Chem. Phys. Lett. , 323, 229 (2000). [7]H. Prinzbach, A. Weiler, P. 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Comparing and contrasting Bandura’s cognitive theory Essay

Introduction Perhaps there are as many differences as there are similarities between the ideas expressed in Bandura’s Cognitive Theory and Beck’s Cognitive Theory. Many similarities exist between the two theories because they are both based on the study of human behavior and personality. However, the ideas expressed and mechanisms used in analysis confer some discord between the two theories. It is evident that no two persons in the world would have exclusively similar thoughts about a phenomenon; hence, differences are always abound. Since studies in similar fields are usually related in a way, prevalence of similarities should not occur as a surprise. For example, the fact that behavior is affected by, among other things, the environment, is embraced in the detail of both theories. The two theorists are also of common opinion that negative thoughts are likely to trigger negative behavior and dysfunction in many activities. For example, Bandura’s theory highlights that people with high opinions about themselves are usually better performers in many activities than those who weigh themselves on a lower scale. In the same way, Beck’s theory is emphatic of the point that negative thoughts in people lead such people to have low opinion of themselves and evaluate themselves negatively. Bandura’s Cognitive Theory and Beck’s Cognitive Theory both view the environment as a determinant of personality and behavior. While Bandura (1976) used â€Å"environmental factors† in his triad, Beck (1976) showed that the â€Å"world† (in reference to the environment) is one of the factors that shape a person’s behavior, attitudes and perceptions about various phenomena. Both theorists agree that the environment acts together with other factors to shape a person’s character and behavior. For instance, Bandura (1986) observed that aggressive behavior in adolescents is caused by the environment, but the behavior as well creates an environment. Bandura referred to such a relationship as reciprocal determinism. On the other hand, Beck (1976) noted that the world shapes a persons character since a person acts in accordance with what is happening in the general world. Disparities in Bandura’s and Beck’s theories are evident right from the beginning of the model. While there is a similarity of the use of a triad, the constituents of the triads are the source of dissonance. This is in addition to many other instances in the illustration of the applications of the two models. This paper gives an analysis of the similarities and differences in the two theories and the implications or causes of such scenario. Moreover, the paper will highlight the key areas where similarities as well as differences occur between the two theories.

Charlotte Perkins Gilman, Simone De Beauvoir, and Virginia...

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His Mistress Going To Bed By Donne - 1272 Words

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My Parents Made By The Grace Of God - 1211 Words

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Business Meta-Ethics an Analysis of Two Theories Free Essays

Article Review? In the article â€Å"Business Meta-Ethics: An Analysis of two theories† written by â€Å"F. Neil Brandy and Craig P. Dunn† he has examined the two popular theories of ethics viz. We will write a custom essay sample on Business Meta-Ethics: an Analysis of Two Theories or any similar topic only for you Order Now traditional ethical theory (utilitarianism and deontological) and a recent model (consisting of utility, rights, justice). The writer differentiates and supports the traditional ethical theory by giving facts and practical examples. The writer starts the article by saying that presenting an ethical theory is impulsive. But, no doubt the theory of deontology and utilitarianism by Kant can’t be ignored. Many writers have added several other perspectives like egoism, virtue theory, theories of justice, rights, universalism, ethical relativism, ethics of caring etc. so, the writer says that the foundations of ethics are not secure. Humans are complex creatures and are hard to understand. No one theory will be able to prove it. Conversely, it would be quite interesting to understand human behavior from different perspectives. After that the writer explains the human behavior by giving a very interesting example of automobile engine. He says that the engines have benefited by over and over refinement, but the fundamental design that came early (piston, turbine, electric etc. ) were not altered. Similarly, we need to make some fundamental decisions related to the basic understanding of a human behavior instead of hindering it. The main purpose of the writer is to focus and assess two dominant ethical theories for the managers. The first one is the â€Å"traditional ethical theory† viz. Kant’s theories of deontology and utilitarianism (DU) that have been considered competing but the recent research shows that they are complementing, not competing to each other. Kantian deontology and utilitarianism provides the ideals for decision making. The second one is the recent model of â€Å"utility-rights-justice model† (URJ). It opposes that there are three instead of two main requirements that completes the ethical business decision making namely, questions of utility, questions of rights and questions of justice. The writer intends to claim the precedence of traditional DU model. He proceeds by discussing three important points. First, that the URJ model can easily be simplified into the DU model. Second, he presents 3 practical cases to prove the superiority of DU model. Third, is the difference between universals and particulars. The writer explains the DU model first; he says that this model is often cited as dominant theory for application in business ethics. Other writers like Pastin (1986) say that this model is quite useful from a practical point of view. Pastin says that the two views â€Å"rule ethics† and â€Å"end-point ethics† are both included in his tool box for handling the hard problems of management. In 1985, Brady proposed a â€Å"Janus Headed† relationship of deontology and utilitarianism are complementary and taken together, a reasonably comprehensive model of managerial decision making. In 1992, Cody and Lynn presented this idea in their book â€Å"honest Govt. † By saying that in real life, none of us is exclusively utilitarian or deontological. Our personal values reflect a mix of these view points, depending on issue. Sometimes we act solely as a matter of principle and sometimes we act practically utilitarian. Then the writer evaluates the URJ model. He says that this model attempted to act on the need to evaluate the political behavior in organizations. So, they made the 3 basic types of moral theories: utility, rights and justice. They urged that this model could be applied to political uses of power in organizations†. Two years later, Velasquez combined this model into his well-known book â€Å"Business ethics: Concept and Cases. Where he argued that the philosophy of Kant supplied â€Å"a more satisfied foundation for moral rights and he added a short discussion of categorical imperative with his claim. After introducing both the models, the writer gives the argument for the supremacy of DU model. Writer says that the URJ model abandons the deontological theory of Kant. It relies on the lesser known works The Metaphysical Elements of Justice (1797). Why did they cite Kant for his work on human rights but not cite him for his much important. And he says that the 3 basic kinds of moral theories; utilitarian, rights and justice seems imperfect. Writer says that the DU model encapsulates much of the URJ model. First, the issues of individual rights and duties are included under Kant’s deontological ethical theory. The DU model merges the rights and duties. Where one has rights, others have duties. Kant argues that the duties are strategically more important. Duties not only include duties to each other, but duties to family, community and environment. Certain duties are can’t be converted into someone’s rights like paying taxes and towards environment. So, the idea of moral duty is more comprehensive than the individual right. DU model also encapsulates the justice prescription. URJ model says that the organizational rules must be clearly stated and consistently and impartially enforced. And the people must not be held responsible for the things they cannot control, if people are injured, the injuries must be compensated by those who are responsible for the injuries. The writer says that the same things are suggested by the existing theories and there is no need to for separate theories of justice. So, the URJ model is incomplete, as it neglects the historical deontological theory and it requires 3 categories, when only 2 are necessary. Now the writer illustrates by three short cases. 1. Political clout In this when there are to proposals that are equally at merit. So the dilemma is to be resolved procedurally. Now, on applicant applies pressure and succeeds in influencing the choice. For a utilitarian point of view, the decision makers did was wrong in the long term because it sets an example and it may encourage political behavior and risk the integrity of organization. A fair way would be to flip a coin. So the DU model gives a simple and appropriate analysis of case, without separate theories of justice. 2. Letter of recommendation Now a manager has to write a letter of recommendation for a problem employee. Now, he wants to be honest but it would be nice for a voluntary employee exit. If you look at it with a URJ model, utility would want a positive letter, because it would benefit the org. if we look at the rights, then the employee has the right to expect appraisal or not. In contrast to the DU model can do a better job, as the moral duty is to be honest. 3. Making an offer Suppose there is a position open at an org. and the supervisor responsible for it knows the exact person required for the job but the co. policies says to announce and publicize all openings, giving everyone a chance to apply. Should the manager open the chance or make an offer? Utility would say to make an offer but that will ignore company’s policy. So a deontological approach will recommend opening the search. So now, there’s no dilemma. But when we talk about the URJ model, then the dilemma will arise because of duty and utility conflict. After that the writer tells us about the status f universals and particulars in ethics. Deontological ethics thinks that all ethical prescriptions can be expressed as universal obligations. Rough examples include â€Å"do not kill’ and â€Å"always tell the truth†. Such principles try to observe the ways in which all humans can be alike. While, utilitarianism is a situational ethics. It requires that we attend to particularities of human living in case we fail to achieve good ends. In the conclusion the writer says that the advantages of DU model includes that it provides a genuine theory and lays a secure foundation in the field of business ethics. The DU model has a relation to hold among the two variables of complement. Another advantage includes Kant’s universalizability. The writer has addressed the topic very nicely and has used a lot of references to prove and support his argument. But still I didn’t find the article very clear and it was confusing at times. The part of the article where he says that the moral duty is more strategic than individual right is not very persuasive. The writer didn’t end the 3 illustrations clearly. Otherwise, the writer explained the differences and advantages of DU model over URJ model very smoothly. How to cite Business Meta-Ethics: an Analysis of Two Theories, Essay examples

Political Instability Financial Development

Question: Discuss about the Political Instability for Financial Development. Answer: Introduction: The business initiated is a studio for shooting documentaries, movies and even printing of photograph. Wider reading of entrepreneurial books also helps one to come up with a business idea. Having a mission for your business is so crucial since it acts as a guide in ensuring that the target of the business is achieved at the end. The primary aim of the firm is to for growth and efficient service delivery. Also, there is need to develop business idea basing on the prevailing circumstances such as availability of market that suits your business to be launched(Sweeney McFarlin, 2014, p. 25). The mission that prompted for start of the business was to enhance quality in production. Produce movies of high quality at a low price to improve the growth of the film industries. Also was to expand the growth of film industry both locally and internationally ensuring that young talents are nurtured. The business was established in the year 24th March 2016 in New York City in the United States of American. For now, the business is doing great since it has many clients, profits made are high. Also, it has expanded the number of employees working in the organization. It got support from many individuals both locally and internationally contributing profoundly to its success. The potential estimate of the number of people that suits working in this business organization is 12 since the firm will be in its early stages of development. Products need to be known to the market. However, due to growth, the number of employees have increased to 25 which is an indication that the business is thriving well and therefore given time, it will be a large business. The most suited method of adverting the products and provided is the internet through youtube, twitter accounts, facebooks and other text supporting platforms such as WhatsApp are accessed by many youths. A similar platform is employed in both advertisings the products and the business(Goodhew, 2008, p. 6). The high customer turns out is a clear indication that the business has picked and therefore is a way to go to success. A business having many customers results in high profits being realized hence lots of profits being made. In the end, the business will succeed. The business in located in the United States of America, in the New York City whereby many Americans, Africans and many other people from various parts of the world are and have got great talents. The spirit of the people within the region to support the business is also a contributing factor that motivated me to establish the business within the area. The Company's primary goal was to expand the growth of the film industries both locally and internationally. It was also established to nurture young talents that otherwise would have been wasted due to financial problems. It made many people realize that business is not all about you the owner of the firm but also being concerned with the clients of the firm too. Customers are served both nationally and locally so as to promote the growth of film industries and nurturing talents. The business mainly deals with service provision to the talented starters who mostly have little capitals that otherwise cannot support them in producing in other production studios(Sweeney McFarlin, 2014, p. 52). The business was launched to support those with the talents but have little capital inadequate to support them in other production studios which are expensive. It focuses on the needs of the customers and does not give money to be the priority. The reason as to why it was initiated is to see the talented individuals grow hence nurturing people's talents. Responsibilities as the owner Planning for the business. For one to reach certain benchmarks for their activities, planning is a crucial drive that leads to realizing the objective. Working as per the business plan will ensure that the firm succeeds. The important aspects of the plan of activities revolve around marketing, expenditure and growth projects(Taylor Frncis, 2016, p. 1545). Quality control. Quality production is essential for the success of every business organization. Running such businesses help the owner to monitor the quality since the owner in most cases acts as the overseer of the firm. Standardized quality in production assists in determining the number of customers for the business. It is therefore for a reason as the owner of the company to ensure quality is well controlled. Brand recognition. Running the business helps in improving brand acknowledgment of the firm. An example is running a window cleaning business, customers connect the quality of the work and the logos displayed on the product served .e.g. a car branding. Performing beyond the expectations of the clients adds value in achieving stronger brands that attract more customers(Guest, 2002, p. 23). Aftercare study in the prevailing market, considering the environment, the amount of money needed to initiate the business and the number of the employees required to work in the industry who were a manageable number. They were the primary drive as to why the company was launched. Considering these factors, the chances of failing were very minimal hence, a great, motivator. The company was initiated because of the focus it has to the clients. Its readiness to serve the people within the environs and those from other regions. Hence, to a large extent, it helps the local community from which it is established. A few people employed in the organization are from the community which is an indication that indeed the team supports the local community despite the fact that it is still a growing business. The business focuses on the clients. The main reason as to why the company was initiated was to help the customers whether with or without money. It is a consumer oriented business prioritizing the needs of the customers. Therefore, no single day has the company turned down clients. It is committed to clients. To any individual out there willing to start the business should ensure that they have a good business plan. Taking acre of the plans, risks, and possible outcomes. They should also focus on service delivery; profits should come letter. Individuals who want to achieve in business should never give up despite the circumstances but work towards achieving the goals. To conclude, a company can make when the owner remains focus with excellent leadership skills; employees will be willing to work hard, produce their level best and able hold the trust of their customers. With all these achieved my business organization will be somewhere shortly. My development plan as a leader is a long time investment that requires not just time and effort but careful planning. If I make professional resolutions with a clear understanding of how I advance in learning, connecting and creating goals, I will make it in business(Warhurst, et al., 2009, p. 36). References Chesbrough, H., 2006. Open Business Model: How to thrive in the innovation landscape .. Boston: Havard Business school. Clammer, J., 2012. Culture Development and Social Theory Towards an integrated social development. London: Zed books. Goodhew, w. G., 2008. The management of poor performance by front line managers. Journal of Management Development, 27(9), pp. 2 62-1982. Guest, D., 2002. Human Resource Management, corporate performance and employee well-being: Building the Worker into HRM .. Journal of Industrial Relations, September, Volume 44, pp. 335-358. Lewis, P., 2007. Management: Challenges for tomorrow's leaders, Mason: OH: Thomson/ South-Western. Roe, J. Siegel, L. J. J. .., 2011. Political instability: Effects on financial development, roots in the severity of economic inequality. Financial Development Journal, 3 February.pp. 1-60. Smith, J. K., 2015. Conducting a thorough job Analysis and Drafting lawful job descriptions. Employment Relations Journal, 41(4), pp. 95-99. Stark, D. Vedres, B. .., 2006. Social Times of Network Spaces: Network Sequences and Foreign Investment in Hungary. American Journal of Sociology, March, 111(5), pp. 1-43. Sweeney, P. McFarlin, D., 2014. International Management strategic opportunities and cultural challenges. Taylor Francis, 2016. Organizational Management Journal. Oficial Journal of the Eastern Academy of Management, 13(1), pp. 1541-6518. Warhurst, C., Hall, R. Denis, N., 2009. Lookism: The New Frontier of Employment Discrimination?. Journal of Industrial Relations, February, Volume 51, pp. 131-136.