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
Date Written: May 25, 2019
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
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