Anab initioSCF MO study of conformational stability in ethyl methyl sulphide
- 10 June 1985
- journal article
- research article
- Published by Taylor & Francis in Molecular Physics
- Vol. 55 (2) , 331-339
- https://doi.org/10.1080/00268978500101361
Abstract
The results of ab initio SCF MO calculations on ethyl methylsulphide using various basis sets are presented. The geometrical parameters were reproduced very well by the 3-21 G + d(0·8C + 0·6S) set. Using this basis set, the MP2 perturbation procedure was applied to include electron correlation. This procedure explained very reasonably the relative conformational stability of the trans and gauche forms, which has been studied for a long time with difficulty because of their small energy difference. From these calculations, the contradictions between the results proposed by spectroscopists and theoretical chemists were clarified.Keywords
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