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Volume changes in the proton ionization of amines in water. 2. Amino alcohols, amino ethers, and diamines

✍ Scribed by Cabani, S.; Mollica, V.; Lepori, L.; Lobo, S. T.


Book ID
121401836
Publisher
American Chemical Society
Year
1977
Tongue
English
Weight
881 KB
Volume
81
Category
Article
ISSN
0022-3654

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## Abstract Density functional theory (DFT) and Monte Carlo (MC) simulation with free energy perturbation (FEP) techniques have been used to study the tautomeric proton transfer reaction of 2‐amino‐2‐oxazoline, 2‐amino‐2‐thiazoline, and 2‐amino‐2‐imidazoline in the gas phase and in water. Two react