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I. I. Baskin, V. A. Palyulin, N. S. Zefirov

Prediction of the enthalpies of formation for aliphatic polynitrocompounds


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.
Moscow University Chemistry Bulletin.
2001, Vol. 42, No. 6, P. 387

Copyright (C) Chemistry Dept., Moscow State University, 2002
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