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Ab initio and DFT study of molecular structure and tautomerism of 2-amino-2-imidazoline, 2-amino-2-oxazoline and 2-amino-2-thiazoline

✍ Scribed by Milan Remko; O.A Walsh; W.G Richards

Book ID
108312220
Publisher
Elsevier Science
Year
2001
Tongue
English
Weight
98 KB
Volume
336
Category
Article
ISSN
0009-2614

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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

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