Quantum Chemical Studies on C4H4N2 Isomeric Molecular Species

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 spectr...

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Autores principales:	E. E Etim, M. E Khan, O. E Godwin, G. O Ogofotha
Formato:	article
Lenguaje:	EN
Publicado:	Nigerian Society of Physical Sciences 2021
Materias:	Isomers; Pyrimidine; Experimental; Computational Physics QC1-999
Acceso en línea:	https://doaj.org/article/dbdeb7067edc4125b9b102c73b169f5a
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spelling	oai:doaj.org-article:dbdeb7067edc4125b9b102c73b169f5a2021-11-30T12:19:12ZQuantum Chemical Studies on C4H4N2 Isomeric Molecular Species10.46481/jnsps.2021.2822714-28172714-4704https://doaj.org/article/dbdeb7067edc4125b9b102c73b169f5a2021-11-01T00:00:00Zhttps://journal.nsps.org.ng/index.php/jnsps/article/view/282https://doaj.org/toc/2714-2817https://doaj.org/toc/2714-4704 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 *fH0 =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. E. E EtimM. E KhanO. E GodwinG. O OgofothaNigerian Society of Physical SciencesarticleIsomers; Pyrimidine; Experimental; ComputationalPhysicsQC1-999ENJournal of Nigerian Society of Physical Sciences, Vol 3, Iss 4 (2021)
institution	DOAJ
collection	DOAJ
language	EN
topic	Isomers; Pyrimidine; Experimental; Computational Physics QC1-999
spellingShingle	Isomers; Pyrimidine; Experimental; Computational Physics QC1-999 E. E Etim M. E Khan O. E Godwin G. O Ogofotha Quantum Chemical Studies on C4H4N2 Isomeric Molecular Species
description	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 *fH0 =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.
format	article
author	E. E Etim M. E Khan O. E Godwin G. O Ogofotha
author_facet	E. E Etim M. E Khan O. E Godwin G. O Ogofotha
author_sort	E. E Etim
title	Quantum Chemical Studies on C4H4N2 Isomeric Molecular Species
title_short	Quantum Chemical Studies on C4H4N2 Isomeric Molecular Species
title_full	Quantum Chemical Studies on C4H4N2 Isomeric Molecular Species
title_fullStr	Quantum Chemical Studies on C4H4N2 Isomeric Molecular Species
title_full_unstemmed	Quantum Chemical Studies on C4H4N2 Isomeric Molecular Species
title_sort	quantum chemical studies on c4h4n2 isomeric molecular species
publisher	Nigerian Society of Physical Sciences
publishDate	2021
url	https://doaj.org/article/dbdeb7067edc4125b9b102c73b169f5a
work_keys_str_mv	AT eeetim quantumchemicalstudiesonc4h4n2isomericmolecularspecies AT mekhan quantumchemicalstudiesonc4h4n2isomericmolecularspecies AT oegodwin quantumchemicalstudiesonc4h4n2isomericmolecularspecies AT googofotha quantumchemicalstudiesonc4h4n2isomericmolecularspecies
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Quantum Chemical Studies on C4H4N2 Isomeric Molecular Species

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