Replacement of Oxygen by Sulfur in Small Organic Molecules. 3. Theoretical Studies on the Tautomeric Equilibria of the 2OH and 4OH-Substituted Oxazole and Thiazole and the 3OH and 4OH-Substituted Isoxazole and Isothiazole in the Isolated State and in Solution

Replacement of Oxygen by Sulfur in Small Organic Molecules. 3. Theoretical Studies on the Tautomeric Equilibria of the 2OH and 4OH-Substituted Oxazole and Thiazole and the 3OH and 4OH-Substituted Isoxazole and Isothiazole in the Isolated State and in Solution

This follow-up paper completes the author’s investigations to explore the in-solution structural preferences and relative free energies of all OH-substituted oxazole, thiazole, isoxazole, and isothiazole systems. The polarizable continuum dielectric solvent method calculations in the integral-equati...

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Bibliographic Details
Main Author: Peter I. Nagy
Format: Article
Language:English
Published: MDPI AG 2016-07-01
Series:International Journal of Molecular Sciences
Subjects:
tautomeric equilibria
IEF-PCM/B97D/aug-cc-pv(q+(d))z
Monte Carlo
solution structure
hydrogen bonds
Online Access:http://www.mdpi.com/1422-0067/17/7/1094

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http://www.mdpi.com/1422-0067/17/7/1094

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