𝔖 Bobbio Scriptorium
✦   LIBER   ✦

Molecular mechanics and molecular shape: Part VII. Structural factors in the estimation of solvation energies

✍ Scribed by A.Y. Meyer


Book ID
107803117
Publisher
Elsevier Science
Year
1989
Tongue
English
Weight
830 KB
Volume
195
Category
Article
ISSN
0022-2860

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## Abstract We have carried out free energy perturbation calculations on the relative solvation free energy of __cis__‐ and __trans__‐__N__‐methyl‐acetamide (NMA). Experimentally, the solvation free energy difference has been found to be near zero. Using 6‐31G\* __ab initio__ electrostatic potentia