Linear depedence of total π‐electron energy of benzenoid hydrocarbons on Kekulé structure count | Zendy

Gutman Ivan | Zendy; Hall George G. | Zendy

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Linear depedence of total π‐electron energy of benzenoid hydrocarbons on Kekulé structure count

Author(s) -

Gutman Ivan,

Hall George G.

Publication year - 1992

Publication title -

international journal of quantum chemistry

Language(s) - English

Resource type - Journals

SCImago Journal Rank - 0.484

H-Index - 105

eISSN - 1097-461X

pISSN - 0020-7608

DOI - 10.1002/qua.560410503

Subject(s) - atomic orbital , chemistry , electron , total energy , computational chemistry , physics , quantum mechanics , psychology , displacement (psychology) , psychotherapist

It is an empirically established fact that the total π‐electron energy ( E ) of benzenoid hydrocarbons is a linear function of the number of Kekulé structures ( K ). A general class of approximate formulas for E is shown to exhibit the required linear dependency on K . The condition for this is that the highest occupied molecular orbitals ( MOS ) are nondegenerate and well separated from the second highest occupied MOS .

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