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Dependence of Total π-Electron Energy on the Number of Non-Bonding Molecular Orbitals

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Monatshefte für Chemie / Chemical Monthly Aims and scope Submit manuscript

Summary.

In recent work [Gutman et al. (2004) Chem Phys Lett 383: 171] a method was developed by means of which the influence of non-bonding molecular orbitals (NBMOs) on the value of total π-electron energy (E) can be separated from the multitude of other molecular-structure-dependent effects. We now extend this method and establish the relation between E and the number n 0 of NBMOs. It is shown that E (when computed within the HMO approximation, and expressed in the units of the HMO resonance integral β) is a decreasing function of n 0, and that the dependence of E on n 0 is almost perfectly linear.

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Authors and Affiliations

  1. Faculty of Science, University of Kragujevac, P.O. Box 60, 34000, Kragujevac, Serbia and Montenegro

    Ivan Gutman, Natasša Cmiljanović, Svetlana Milosavljević & Slavko Radenković

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  1. Ivan Gutman
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  2. Natasša Cmiljanović
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  3. Svetlana Milosavljević
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  4. Slavko Radenković
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Correspondence to Ivan Gutman.

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Gutman, I., Cmiljanović, N., Milosavljević, S. et al. Dependence of Total π-Electron Energy on the Number of Non-Bonding Molecular Orbitals. Monatshefte für Chemie 135, 765–772 (2004). https://doi.org/10.1007/s00706-004-0170-1

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  • DOI: https://doi.org/10.1007/s00706-004-0170-1

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