Scientific article
English

Solvation Free Energies of Amides and Amines: Disagreement between Free Energy Calculations and Experiment

Published inJournal of the American Chemical Society, vol. 117, no. 22, p. 6057-6063
Publication date1995
Abstract

We present molecular dynamidfree energy calculations on the molecules acetamide, N-methylacetamide, N,N-dimethylacetamide, ammonia, methylamine, dimethylamine, and trimethylamine. Unlike the experimental data, which suggest a very non-additive solvation free energy (N-methylacetamide and methylamine having the most negative free energy of solvation), the calculations all find that the free energy of solvation monotonically increases as a function of methyl addition. The disagreement with experiment is surprising, given the very good agreement (within 0.5 kcaYmo1) with experiment for calculation of the solvation free energy of methane, ethane, propane, water, methanol, and dimethyl ether.

Research groups
Citation (ISO format)
MORGANTINI, Pierre-Yves, KOLLMAN, Peter A. Solvation Free Energies of Amides and Amines: Disagreement between Free Energy Calculations and Experiment. In: Journal of the American Chemical Society, 1995, vol. 117, n° 22, p. 6057–6063. doi: 10.1021/ja00127a019
Identifiers
Journal ISSN0002-7863
630views
0downloads

Technical informations

Creation21/09/2009 16:11:08
First validation21/09/2009 16:11:08
Update time14/03/2023 15:12:40
Status update14/03/2023 15:12:40
Last indexation29/10/2024 12:07:04
All rights reserved by Archive ouverte UNIGE and the University of GenevaunigeBlack