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Precise PPP molecular orbital calculations of excitation energies of polycyclic aromatic hydrocarbons part 3. Evaluation of the spectrochemical softness based on the model of composite molecules

Authors
Journal
Dyes and Pigments
0143-7208
Publisher
Elsevier
Publication Date
Volume
34
Issue
4
Identifiers
DOI: 10.1016/s0143-7208(96)00084-8
Disciplines
  • Chemistry

Abstract

Abstract For Pariser-Parr-Pople molecular orbital (PPP MO) calculations of the p-band of polycyclic aromatic hydrocarbons (PAHs), the values of spectrochemical softness parameter k of a novel two-centre electron repulsion integral, new-γ, were evaluated based on the model of composite molecules (MCM). The spectroactive portion (SP), namely the part which contributes mainly to the p-band, of a molecular framework was used as an index for the evaluation of the parameter k for peri-condensed PAHs together with cata-condensed PAHs. The calculated excitation energies of the p-band of PAHs using the new-γ included k values based on the SP reproduced accurately the observed ones. The precise MO calculations were performed.

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