ULTRAVIOLET SPECTRA AND PARAMETERS IN SCF-MO CALCULATIONS ON SULPHUR CONTAINING HETERO-AROMATIC SYSTEMS

被引：18

作者：

JOHNSTONE, RA

WARD, SD

机构：

[1] The Robert Robinson Laboratories, Liverpool University U.K

来源：

TETRAHEDRON | 1969年 / 25卷 / 22期

关键词：

D O I：

10.1016/S0040-4020(01)83050-7

中图分类号：

O62 [有机化学];

学科分类号：

070303 ; 081704 ;

摘要：

Electronic transitions and ionization potentials of a number of heterocyclic compounds containing one, two, or three S atoms have been calculated by the Pariser-Parr-Pople semi-empirical SCF method and compared with experimental values. The coulomb and resonance integrals involving the S atom were varied to obtain a best fit to the UV spectra. It was possible to accommodate all the results, without the explicit inclusion of S d-orbitals by the use of a small range of these integrals rather than unique or best values. © 1969.

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页码：5485 / +

页数：1

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