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1014. 2-Amino-2-imidazolines and 2-amino-2-oxazolines

✍ Scribed by Adcock, B. ;Lawson, Alexander ;Miles, D. H.

Book ID: 120013423
Publisher: The Royal Society of Chemistry
Year: 1961
Weight: 730 KB
Category: Article
ISSN: 0368-1769
DOI: 10.1039/JR9610005120

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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