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- W2028529869 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." @default.
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- W2028529869 title "A theoretical analysis of the structure and electronic properties of 2-nitrophenylcyanate and 2-nitrophenylthiocyanate" @default.
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- W2028529869 doi "https://doi.org/10.1002/(sici)1097-461x(1996)59:2<167::aid-qua7>3.0.co;2-w" @default.
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