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Membrane actions of male contraceptive gossypol tautomers
(1986)
The role of different gossypol tautomers in the interaction of this molecule with membranes has been investigated using the isolated hemiacetal moiety of gossypol and the pH dependency of the keto-enol tautomeric equilibrium. ...
A theoretical study on cytosine tautomers in aqueous media by using continuum models
(Elsevier B.V., 2000-02-04)
B3LYP/6-31 + + G** and MP2/6-31 + + G** calculations have been carried out to study six tautomers of the nucleic acid base cytosine in aqueous media. Solvent effects have been analyzed using the self-consistent reaction ...
A theoretical study on cytosine tautomers in aqueous media by using continuum models
(Elsevier B.V., 2000-02-04)
B3LYP/6-31 + + G** and MP2/6-31 + + G** calculations have been carried out to study six tautomers of the nucleic acid base cytosine in aqueous media. Solvent effects have been analyzed using the self-consistent reaction ...
Density functional study of the 5-methylcytosine tautomers
(Elsevier B.V., 2001-03-01)
B3LYP/6-31++G** calculations to study seven tautomers of 5-methylcytosine in aqueous media have been carried out. Optimized geometries and relative stabilities for the different tautomers have been calculated in the gas ...
Density functional study of the 5-methylcytosine tautomers
(Elsevier B.V., 2001-03-01)
B3LYP/6-31++G** calculations to study seven tautomers of 5-methylcytosine in aqueous media have been carried out. Optimized geometries and relative stabilities for the different tautomers have been calculated in the gas ...
Evidence of the presence of minor tautomeric forms in selected nitroanilines
(John Wiley & Sons Ltd, 2021-02-15)
Rationale: Nitroanilines can exist in several tautomeric forms: nitro-amino, nitro-imino, and aci-imino. The importance of evaluating minor tautomeric species comes from the fact that even less abundant tautomers have been ...
Tautomer selective photochemistry in 1-(tetrazol-5-yl)ethanol
(American Chemical Society, 2010-11)
A combined matrix isolation FTIR and theoretical DFT/B3LYP/6-311++G(d,p) study of the molecular structure and photochemistry of 1-(tetrazol-5-yl)ethanol [1-TE] was performed. The potential energy surface landscapes of the ...
2-Cyanobenzoic Acids: Tautomeric Equilibria Study
(Csiro Publishing, 2014-08)
Evidence of ring–chain tautomerism in the gas phase from mass spectrometry and in solution determined by means of 1H NMR and 13C NMR is reported for 2-cyanobenzoic acids. The analysis of the corresponding spectra has allowed ...
A comprehensive analysis of the computed tautomer fractions of the imidazole ring of histidines in Loligo vulgaris
(Adenine Press, 2017-09)
A recently introduced electrostatic-based method to determine the pKa values of ionizable residues and fractions of ionized and tautomeric forms of histidine (His) and acid residues in proteins, at a given fixed pH, is ...
Density functional study of the 5-methylcytosine tautomers
(Elsevier B.V., 2014)