A DFT study of solvation effects on the tautomeric equilibrium and catalytic ylide generation of thiamin models

2008 ◽  
Vol 29 (7) ◽  
pp. 1037-1047 ◽  
Author(s):  
Mette Alstrup Lie ◽  
Birgit Schiøtt
Keyword(s):  
Tautomeric Equilibrium ◽  
Dft Study ◽  
Solvation Effects

A DFT Study of Solvation Effects on Tautomerism of 6-oxo Purine by Polarisable Continuum Method (PCM)

2013 ◽  
Vol 29 (1) ◽  
pp. 69-74
Author(s):  
Zabialah Heidarnezhad ◽  
Fatemeh Heidarnezhad ◽  
Fatemeh Heydari ◽  
Elham Bahramian
Keyword(s):  
Dft Study ◽  
Solvation Effects

NMR, Raman, and DFT Study of Lyotropic Chromonic Liquid Crystals of Biomedical Interest: Tautomeric Equilibrium and Slow Self-Assembling in Sunset Yellow Aqueous Solutions

2018 ◽  
Vol 122 (12) ◽  
pp. 3047-3055 ◽  
Author(s):  
Kristina Kristinaitytė ◽  
Aru̅nas Maršalka ◽  
Laurynas Dagys ◽  
Kęstutis Aidas ◽  
Iryna Doroshenko ◽  
...  
Keyword(s):  
Liquid Crystals ◽  
Aqueous Solutions ◽  
Tautomeric Equilibrium ◽  
Dft Study ◽  
Sunset Yellow ◽  
Self Assembling ◽  
Biomedical Interest

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

2016 ◽  
Vol 9 ◽  
pp. S776-S780 ◽  
Author(s):  
Meisam Shabanian ◽  
Hassan Moghanian ◽  
Mohsen Hajibeygi ◽  
Azin Mohamadi
Keyword(s):  
Nbo Analysis ◽  
Dft Study ◽  
Solvation Effects

NMRJ(C,C) scalar coupling analysis of the effects of substituents on the keto–enol tautomeric equilibrium in 2-OH-n-X-pyridines. An experimental and DFT study

2004 ◽  
Vol 102 (23-24) ◽  
pp. 2607-2615 ◽  
Author(s):  
Dora G. De Kowalewski ◽  
Rubén H. Contreras * ◽  
Ernesto Díez ◽  
Angel Esteban
Keyword(s):  
Tautomeric Equilibrium ◽  
Dft Study ◽  
Scalar Coupling ◽  
Coupling Analysis

DFT study of the effect of hidrocarbonated chains on the electronic properties of some oligothiophene derivatives

2009 ◽  
Author(s):  
Manuel Fernández-Gómez ◽  
Amparo Navarro ◽  
MªPaz Fernández-Liencres ◽  
Mónica Moral ◽  
José Manuel Granadino-Roldán ◽  
...  
Keyword(s):  
Electronic Properties ◽  
Dft Study
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