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I. I. Baskin, V. A. Palyulin, N. S. Zefirov
Prediction
of the enthalpies of formation for aliphatic polynitrocompounds
Abstract
The
comparison of molecular mechanics, semiempirical quantum chemical methods and
fragment-based additive schemes for prediction of the heats of formation of
aliphatic nitrocompounds have been made.It
has been shown that that the molecular mechanics method MMX gives inadequate
predictions of this property, among semiempirical methods PM3 provides more
adequate results than AM1 which gives large systematic errors. The most precise
predictions were obtained with the fragment-based additive schemes.
Copyright (C) Chemistry Dept., Moscow State University, 2002
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