A theoretical analysis of the structure and electronic properties of 2-nitrophenylcyanate and 2-nitrophenylthiocyanate

Corresponding Author

John O. Morley

Chemistry Department, University of Wales, Swansea, Singleton Park, Swansea, SA2 8PP, Wales, United Kingdom

Chemistry Department, University of Wales, Swansea, Singleton Park, Swansea, SA2 8PP, Wales, United KingdomSearch for more papers by this author

John O. Morley,

Corresponding Author

John O. Morley

Chemistry Department, University of Wales, Swansea, Singleton Park, Swansea, SA2 8PP, Wales, United Kingdom

Chemistry Department, University of Wales, Swansea, Singleton Park, Swansea, SA2 8PP, Wales, United KingdomSearch for more papers by this author

First published: 1996

https://doi.org/10.1002/(SICI)1097-461X(1996)59:2<167::AID-QUA7>3.0.CO;2-W

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Abstract

Molecular orbital calculations are reported on the structure and electronic properties of both 2-nitrophenylcyanate and 2-nitrophenylthiocyanate using both the semiempirical AM1 and PM3 methods and the ab initio 3-21G and 6-31G** basis sets. The resulting structures are compared with crystallographic data where available. The marked difference in biological activity observed between the two molecules appears to be attributable to large differences in their electronic properties rather than to any geometric factors. © 1996 John Wiley & Sons, Inc.

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Volume59, Issue2

1996

Pages 167-172

A theoretical analysis of the structure and electronic properties of 2-nitrophenylcyanate and 2-nitrophenylthiocyanate

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A theoretical analysis of the structure and electronic properties of 2-nitrophenylcyanate and 2-nitrophenylthiocyanate

Abstract

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