Application of computational chemistry in chemical reactivity: a review

Molecular orbitals are vital to giving reasons several chemical reactions occur. Although, Fukui and coworkers were able to propose a postulate which shows that highest occupied molecular orbital (HOMO) and lowest unoccupied molecular orbital (LUMO) is incredibly important in predicting chemical re...

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Autores principales:	C. W. Chidiebere, C. E. Duru, J. P. C. Mbagwu
Formato:	article
Lenguaje:	EN
Publicado:	Nigerian Society of Physical Sciences 2021
Materias:	HOMO-LUMO Computational methods Chemical reactivity Physics QC1-999
Acceso en línea:	https://doaj.org/article/e96938ed2a3841718eb14aba11cc2cd3
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id	oai:doaj.org-article:e96938ed2a3841718eb14aba11cc2cd3
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spelling	oai:doaj.org-article:e96938ed2a3841718eb14aba11cc2cd32021-11-30T12:19:03ZApplication of computational chemistry in chemical reactivity: a review10.46481/jnsps.2021.3472714-28172714-4704https://doaj.org/article/e96938ed2a3841718eb14aba11cc2cd32021-11-01T00:00:00Zhttps://journal.nsps.org.ng/index.php/jnsps/article/view/347https://doaj.org/toc/2714-2817https://doaj.org/toc/2714-4704 Molecular orbitals are vital to giving reasons several chemical reactions occur. Although, Fukui and coworkers were able to propose a postulate which shows that highest occupied molecular orbital (HOMO) and lowest unoccupied molecular orbital (LUMO) is incredibly important in predicting chemical reactions. It should be kept in mind that this postulate could be a rigorous one therefore it requires an awfully serious attention in order to be understood. However, there has been an excellent breakthrough since the introduction of computational chemistry which is mostly used when a mathematical method is fully well built that it is automated for effectuation and intrinsically can predict chemical reactivity. At the cause of this review, we’ve reported on how HOMO and LUMO molecular orbitals may be employed in predicting a chemical change by the utilization of an automatic data processing (ADP) system through the utilization of quantum physics approximations. C. W. ChidiebereC. E. DuruJ. P. C. MbagwuNigerian Society of Physical SciencesarticleHOMO-LUMOComputational methods Chemical reactivityPhysicsQC1-999ENJournal of Nigerian Society of Physical Sciences, Vol 3, Iss 4 (2021)
institution	DOAJ
collection	DOAJ
language	EN
topic	HOMO-LUMO Computational methods Chemical reactivity Physics QC1-999
spellingShingle	HOMO-LUMO Computational methods Chemical reactivity Physics QC1-999 C. W. Chidiebere C. E. Duru J. P. C. Mbagwu Application of computational chemistry in chemical reactivity: a review
description	Molecular orbitals are vital to giving reasons several chemical reactions occur. Although, Fukui and coworkers were able to propose a postulate which shows that highest occupied molecular orbital (HOMO) and lowest unoccupied molecular orbital (LUMO) is incredibly important in predicting chemical reactions. It should be kept in mind that this postulate could be a rigorous one therefore it requires an awfully serious attention in order to be understood. However, there has been an excellent breakthrough since the introduction of computational chemistry which is mostly used when a mathematical method is fully well built that it is automated for effectuation and intrinsically can predict chemical reactivity. At the cause of this review, we’ve reported on how HOMO and LUMO molecular orbitals may be employed in predicting a chemical change by the utilization of an automatic data processing (ADP) system through the utilization of quantum physics approximations.
format	article
author	C. W. Chidiebere C. E. Duru J. P. C. Mbagwu
author_facet	C. W. Chidiebere C. E. Duru J. P. C. Mbagwu
author_sort	C. W. Chidiebere
title	Application of computational chemistry in chemical reactivity: a review
title_short	Application of computational chemistry in chemical reactivity: a review
title_full	Application of computational chemistry in chemical reactivity: a review
title_fullStr	Application of computational chemistry in chemical reactivity: a review
title_full_unstemmed	Application of computational chemistry in chemical reactivity: a review
title_sort	application of computational chemistry in chemical reactivity: a review
publisher	Nigerian Society of Physical Sciences
publishDate	2021
url	https://doaj.org/article/e96938ed2a3841718eb14aba11cc2cd3
work_keys_str_mv	AT cwchidiebere applicationofcomputationalchemistryinchemicalreactivityareview AT ceduru applicationofcomputationalchemistryinchemicalreactivityareview AT jpcmbagwu applicationofcomputationalchemistryinchemicalreactivityareview
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Application of computational chemistry in chemical reactivity: a review

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