MOLCAO calculations on some sulphur-containing π-electron systems
Abstract
Pariser–Pople–Parr calculations are performed on a number of π-electron systems containing sulphur, oxygen, and nitrogen as heteroatoms. Results are compared with experimental u.v. spectra. It appears that sulphur can be treated as a ‘normal’ heteroatom also in those cases where there is no C–C conjugation at all (xanthates and thiocarbamates). VESCF calculations are also performed on some of the molecules investigated.
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274378
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0x95644003c57E6F55A65596E3D9Eac6813e3566dA
Article ID:
274378
Unique Identifier:
10.1039/j29690001182
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Scimatic Chain (ID: 481)
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