A DFT study of solvation effects and NBO analysis on the tautomerism of 1-substituted hydantoin

A DFT study of solvation effects and NBO analysis on the tautomerism of 1-substituted hydantoin

1-Substituted hydantoins (1-SH) have been known as a benefit intermediate for producing agricultural and pharmaceuticals. The effect of solvent polarity on the tautomeric equilibria of 1-substituted hydantoin ring is studied by the density functional theory calculation (B3LYP/6–31++G(d,p)) level for...

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Bibliographic Details
Main Authors: Meisam Shabanian, Hassan Moghanian, Mohsen Hajibeygi, Azin Mohamadi
Format: Article
Language:English
Published: Elsevier 2016-09-01
Series:Arabian Journal of Chemistry
Subjects:
1-Substituted hydantoins
DFT study
Tautomerism
Dipole moments
Online Access:http://www.sciencedirect.com/science/article/pii/S1878535211002279

Internet

http://www.sciencedirect.com/science/article/pii/S1878535211002279

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