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Ab initio calculations of tautomer equilibrium and protonation enthalpy of 2-amino-2-oxazoline in the gas phase: basis set and correlation effects

✍ Scribed by N Marchand-Geneste; A Carpy

Book ID: 114143242
Publisher: Elsevier Science
Year: 1999
Tongue: English
Weight: 165 KB
Volume: 465
Category: Article
ISSN: 0166-1280
DOI: 10.1016/s0166-1280(98)00340-6

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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