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

✍ Scribed by John O. Morley

Publisher
John Wiley and Sons
Year
1996
Tongue
English
Weight
397 KB
Volume
59
Category
Article
ISSN
0020-7608

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✦ Synopsis

Molecular orbital calculations are reported on the structure and electronic properties of both 2-nitrophenylcyanate and 2-nitrophenylthiocyanate using both the semiempirical AM1 and I' M3 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.

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