International Journal of Computational and Theoretical Chemistry

Volume 3, Issue 6, November 2015

  • New Group Contribution Method for Predicting the Critical Pressures of Fatty Acids and Triglycerides

    Charles Otobrise, Kenneth Osondu Monago

    Issue: Volume 3, Issue 6, November 2015
    Pages: 45-49
    Received: 9 October 2015
    Accepted: 21 October 2015
    Published: 30 October 2015
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    Abstract: A new and useful method for evaluating and predicting the critical pressures (Pc) of n-fatty acids and triglycerides was developed in this study. Logarithmic equations which required critical temperature (Tc) and normal boiling temperature (Tb) were proposed for the fatty acids and their corresponding triglycerides. The method predicted with good a... Show More
  • Computational Investigation on Substituent and Solvent Effects on the Electronic, Geometric and Spectroscopic Properties of Azobenzene and Some Substituted Derivatives

    Isaiah Ajibade Adejoro, Oluwatoba Emmanuel Oyeneyin, Babatunde Temitope Ogunyemi

    Issue: Volume 3, Issue 6, November 2015
    Pages: 50-57
    Received: 18 November 2015
    Accepted: 27 November 2015
    Published: 16 December 2015
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    Abstract: Computational investigation on the ground state properties of trans-azobenzene and four kinds of hydroxy-ended azobenzene-type chromophores containing different substituent groups as electron donor and acceptor in different solvent media was carried out. The effects ofsubstituents –I2, -OH- and -CH3, -NH2, and –Cl2 on the electronic properties like... Show More
  • Complex Hydrides Li2MH5 (M = B, Al) for Hydrogen Storage Application: Theoretical Study of Structure, Vibrational Spectra and Thermodynamic Properties

    Melkizedeck Hiiti Tsere, Tatiana P. Pogrebnaya, Alexander M. Pogrebnoi

    Issue: Volume 3, Issue 6, November 2015
    Pages: 58-67
    Received: 9 November 2015
    Accepted: 26 November 2015
    Published: 18 December 2015
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    Abstract: Gaseous lithium complex hydrides Li2MH5 (M = B, Al) have been studied using DFT/B3P86 and MP2 methods with 6-311++G(d,p) basis set. High content of hydrogen by these materials accord them with good candidacy as a class of hydrogen storage materials. The optimized geometrical parameters, vibrational spectra and thermodynamic properties of the hydrid... Show More