Additivity Rule (or Sum Rule) as a Prognostic Tool for Energy Value of Highest Occupied Molecular Orbital (or HOMO) of Organic Molecule

6 Pages Posted: 11 Jun 2019

See all articles by Andrey Sikachina

Andrey Sikachina

Immanuel Kant Baltic Federal University

Sergey Beloglazov

Immanuel Kant Baltic Federal University

Date Written: May 25, 2019

Abstract

In this review, we consider the possibility of an extended application of the additivity rule, namely, for a theoretical calculation of the energy of a higher filled molecular orbital. The author obtained and checked the reference data for the main functional groups of organic compounds using the example of organic derivatives of phosphine (using the PCGAMESS2009 quantum chemical software package) both for compounds that are prone to and do not have conjugation.

Keywords: boundary orbitals, energy, HOMO, additivity or sum rule, organic derivatives, mesomeric effect, GAMESS, Ab Initio, Chemissian, ChemOffice

Suggested Citation

Sikachina, Andrey and Beloglazov, Sergey, Additivity Rule (or Sum Rule) as a Prognostic Tool for Energy Value of Highest Occupied Molecular Orbital (or HOMO) of Organic Molecule (May 25, 2019). Available at SSRN: https://ssrn.com/abstract=3394292 or http://dx.doi.org/10.2139/ssrn.3394292

Andrey Sikachina (Contact Author)

Immanuel Kant Baltic Federal University ( email )

Kaliningrad, Russia, 2 University-st
post@kantiana.ru
Kaliningrad, PA 7 236016
Russia
(4012) 53-62-60 (Phone)
(4012) 53-62-60 (Fax)

Sergey Beloglazov

Immanuel Kant Baltic Federal University ( email )

2 University-st, Kaliningrad, Russia
post@kantiana.ru
Kaliningrad, LA 7 236016
Russia
(4012) 53-62-60 (Phone)
(4012) 53-62-60 (Fax)

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