NDLI: Calculation of electronic spectra of porphin and its derivatives by a modified INDO/S method

Content Provider	Springer Nature Link
Author	Kuzmitsky, V. A. Volkovich, D. I.
Copyright Year	2008
Abstract	Quantum-chemical calculations of excited electronic states of porphin (H$_{2}$P) and Mg-porphin (MgP) have been carried out in the framework of the INDO/S method with varying off-diagonal matrix elements of the one-electron Hamiltonian {ie027-01} and electron-electron interaction integrals {ie027-02} as functions of the internuclear distance. It has been found that a simultaneous increase in the π-type overlap factor for {ie027-03} and decrease in the {ie027-04} integrals, as compared with {ie027-05} calculated by the Nishimoto-Mataga formula, make it possible to reproduce the positions of the Q-and B-transitions in the experimental absorption spectrum with a precision of ∼300 cm$^{−1}$. In this case, the N$_{x}$-transition intensity of the H$_{2}$P molecule is halved, which means that only two B-transitions should be related to the Soret band as in the four-orbital model. Using the proposed parameterization (INDO/Sm), electronic spectra have been calculated for a number of porphyrin compounds including chlorine, bacteriochlorin, tetrabenzoporphin, and tetraazaporphin. The results obtained agree with the experimental data to an accuracy of 300–700 cm$^{−1}$ whereas the accuracy of the standard INDO/S calculation is no better than 3000 cm$^{−1}$.
Starting Page	27
Ending Page	35
Page Count	9
File Format	PDF
ISSN	00219037
Journal	Journal of Applied Spectroscopy
Volume Number	75
Issue Number	1
e-ISSN	15738647
Language	English
Publisher	Springer US
Publisher Date	2008-06-12
Publisher Place	Boston
Access Restriction	One Nation One Subscription (ONOS)
Subject Keyword	quantum-chemical calculations excited electron states modified INDO/S method (INDO/Sm) parameterization porphyrins Analytical Chemistry Atomic and Molecular Structure and Spectra
Content Type	Text
Resource Type	Article
Subject	Spectroscopy Condensed Matter Physics

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