Quantum Chemical Studies on C4H4N2 Isomeric Molecular Species

Authors

  • E. E Etim
    Department of Chemical Science, Federal University Wukari, Nigeria
  • M. E Khan
    Department of Chemistry, Federal University Lokoja, Kogi State, Nigeria
  • O. E Godwin
    Department of Chemical Science, Federal University Wukari, Nigeria
  • G. O Ogofotha
    Department of Chemistry, Federal University Lokoja, Kogi State, Nigeria

Keywords:

Isomers; Pyrimidine; Experimental; Computational

Abstract

Quantum chemical calculations have been carried out on C4H4N2 isomeric molecular species using the G4 method and compared with experimental values were available, probing parameters like thermochemistry, structural parameters (e.g. Bond length, bond angles), rotational constants, vibrational spectroscopy and dipole moments. Pyrimidine was discovered to be the most stable of all the isomers with \DeltafH0 =37.1 kcal/mol. A critical analysis showed high correlation and consistency between the computed and experimental values of all the parameters under study and therefore providing the needed rationale to validate the values provided for the isomers which do not have available experimental data.

Dimensions

E. E. Etim, A. I. Onen, C. Andrew, U. Lawal, I.S. Udegbunam & O. A. Ushie, “Computational Studies of C5H5N Isomers”, J. Chem Soc. Nigeria, 43 (2018) 1.

E. E. Etim, U. Lawal, C. Andrew & I.S. Udegbunam, ”Computational Studies on C3H4N2 Isomers”, International Journal of Advanced Research in Chemical Science (IJARCS), 5 (2018) 29.

E. E Etim, G. E. Oko, A. I. Onen, O. A. Ushie, C. Andrew, U. Lawal & G. Khanal, “Computational Studies of Sulphur Trioxide (SO3) and its Protonated Analogues” J. Chem Soc. Nigeria, 43 (2018) 10.

C. J. Cramer, “Essentials of Computational Chemistry: Theories and Models” 2nd ed.; John Wiley & Sons, Ltd.: West Sussex, England, (2004).

C. J. Cramer, “Essentials of computational chemistry” (1998).

F. Jensen, “An introduction to computer chemistry”. 2nd Edition, John Wiley and Sons (1998).

E. E. Etim, Prsanta Gorai, Ankan Das & E. Arunan, “Interstellar Protonated Molecular Species” Advances in Space Science, 60, (2017) 709.

T. Guilford, C. Nicol, M. Rothschild & B. P. Moore, “The biological roles of pyrazines: evidence for a warning odour function” Biol. J. Linn. Soc., 31 (1987) 113.

J. S. Dickschat, S. Wickel, C. J. Bolten, T. Nawrath, S. Schulz & C. Wittmann, “Pyrazine Biosynthesis in Corynebacterium glutamicum” Eur. J. Org. Chem., 2010 (2010) 2687.

B. P. Moore, W. V. Brown & M. Rothschild, “Methylalkylpyrazines in aposematic insects, their hostplants and mimics” Chemoecol,1 (1990) 43.

F. B. Mortzfeld, C. Hashem, K. Vrankov´a, M. Winkler & F. Rudro, “Pyrazines: Synthesis and Industrial Application of these Valuable Flavor and Fragrance Compounds”. Biotechnology Journal.15 (2020) 11.

I. M. Lagoja, ”Pyrimidine as Constituent of Natural Biologically Active Compounds” . Chemistry and Biodiversity, 2 (2005) 1.

S. Gumus, “A computational study on substituted diazabenzenes”. Turk J Chem., 35 (2011) 803.

M. J. Frisch, G.W. Trucks & H. B. Schlegel,Expanding the limits of computational chemistry , G09:RevC.01, Gaussian, Inc., Wallingford CT (2009).

L. A. Curtiss, K. Raghavachari, P. C. Redfern & J. A. Pople, “Assessment of Gaussian-2 and density functional theories for the computation of enthalpies of formation”. J. Chem. Phys., 106 (1997) 1063.

L. A. Curtiss, P. C. Redfern & K. Raghavachari. “Gaussian-4 theory using reduced order perturbation theory”J. Chem. Phys., 126 (2007a) 084108.

E. E Etim & E. Arunan, “Rotational Spectroscopy and Interstellar Molecules” Planex News letter, 2 (2015) 16.

E. E. Etim, P. Gorai, A. Das, S. Charabati & E. Arunan, “Systematic

Theoretical Study on the Interstellar Carbon Chain Molecules” The Astrophysical Journal, 832 (2016) 144.

P. Gorai, A. Das, A. Das, B. Sivaraman , E. E. Etim & S. K. Chakrabarti, “A Search for Interstellar Monohydric Thiols” The Astrophysical Journal 836 (2017) 70.

E. E. Etim & E. Arunan, “Accurate Rotational Constants for linear Interstellar Carbon Chains:Achieving Experimental Accuracy” Astrophysics and Space Science,362 (2017) 4.

E. E. Etim & E. Arunan, “Partition Function and Astronomical Observation of Interstellar Isomers” Advances in Space Research, 59 (2017) 1161.

E. E. Etim & E. Arunan, “Interstellar Isomeric Species: Energy, stability and Abundance Relationship” European Physical Journal Plus, 131 (2016) 448.

E. E. Etim, P. Gorai, A. Das & E. Arunan, “Interstellar Protonated Molecular Species” Advances in Space Science, 60 (2017) 709.

J. Tjebbes, “The heats of combustion and formation of the three diazines and their resonance energies”, Acta Chem. Scand., 16 (1962) 916.

J. B. Pedley, R. D. Naylor&S. P. Kirby, Thermochemical Data of Organic Compounds, Chapman and Hall, New York, (1986).

P. M. Nabavian, R. Sabbah, R. Chastel & M. Latte, “Thermodynamique de composes azotes. II. Etude thermochimique des acides aminobenzoiques, de la pyrimidine, de luracile et de la thymine” J. Chm. Phys., 74 (1977) 115.

G. A. Weisenburger, R. W. Barnhart, J. D. Clark, D. J. Dale, M. Hawksworth, P. D. Higginson, Y. Kang, D. J. Knoechel, B. S. Moon, S. M. Shaw, G. P. Taber & D. L. Tickner, “Determination of Reaction

Heat: A Comparison of Measurement and Estimation Techniques”, Org. Process Res. Dev. American Chemical Society, 11 (2007) 1112.

P. Perrot, A to Z of Thermodynamics, Oxford University Press, (1998). ISBN 0-19-856552-6

P. C. Mishra & R. D. Tewari, R. D. “Study of the para-directing effect of

n-singlrt transition by isopotential mapping”, Indian J. Pure Appl. Phys. 25 (1987) 387

Published

2021-11-29

How to Cite

Quantum Chemical Studies on C4H4N2 Isomeric Molecular Species. (2021). Journal of the Nigerian Society of Physical Sciences, 3(4), 429-445. https://doi.org/10.46481/jnsps.2021.282

Issue

Volume 3, Issue 4, November 2021

Section

Original Research
Copyright & Licensing

Copyright (c) 2021 Journal of the Nigerian Society of Physical Sciences

Creative Commons License

This work is licensed under a Creative Commons Attribution 4.0 International License.

How to Cite

Quantum Chemical Studies on C4H4N2 Isomeric Molecular Species. (2021). Journal of the Nigerian Society of Physical Sciences, 3(4), 429-445. https://doi.org/10.46481/jnsps.2021.282

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