NMR AND DFT STUDY ON THE PROTOTROPIC TAUTOMERISM OF 3-METHYL-5-PYRAZOLONE
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چکیده
منابع مشابه
Ab initio and DFT studies on tautomerism of 5-methyl cytosine in gaseous phase
Ab initio and DFT methods have been used to study the seven tautomeric forms of 5-methylcytosine molecule.The related tautomer in gas phase have been studied at HF/6-31G, HF/6-31G* and B3LYP/6-31G* levels oftheory. The structures,enthalpies,entropies,Gibbs free energies,relative tautomerization energies of tautomersand tautomeric equilibrium constants were compared and analyzed along with full ...
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In the present work, DFT calculations are employed to obtain the optimized structures of 4- acyl pyrazolone tautomers (19 tautomers) using B3LYP/6-311++G** calculations. In addition, molecular parameters, IR frequencies and relative energies are extracted for all tautomers. The existence of aromatic ring, keto tautomer (versus enol tautomer), N-H bond (versus C-H bond) and C=N double bond (vers...
متن کاملab initio and dft studies on tautomerism of 5-methyl cytosine in gaseous phase
ab initio and dft methods have been used to study the seven tautomeric forms of 5-methylcytosine molecule.the related tautomer in gas phase have been studied at hf/6-31g, hf/6-31g* and b3lyp/6-31g* levels oftheory. the structures,enthalpies,entropies,gibbs free energies,relative tautomerization energies of tautomersand tautomeric equilibrium constants were compared and analyzed along with full ...
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Considerable amount of research has been carried out in the field of pyrazolone derivatives due to their diverse biological, pharmacological and chemical properties. The need was felt to synthesize certain 3-methyl-5-pyrazolone derivatives with potent analgesic and anti-inflammatory activity and with lesser side effects as it had been proved of late that the beneficial effects of pyrazolones ou...
متن کاملdft study of kinetic and thermodynamic parameters of tautomerism in 4−acyl pyrazolone
in the present work, dft calculations are employed to obtain the optimized structures of 4-acyl pyrazolone tautomers (19 tautomers) using b3lyp/6-311++g** calculations. inaddition, molecular parameters, ir frequencies and relative energies are extracted for alltautomers. the existence of aromatic ring, keto tautomer (versus enol tautomer), n-h bond(versus c-h bond) and c=n double bond (versus n...
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ژورنال
عنوان ژورنال: Boletín de la Sociedad Chilena de Química
سال: 2000
ISSN: 0366-1644
DOI: 10.4067/s0366-16442000000100012