Theoretical studies of parent 1- ,2- , 3-pyrazolines and their methylated derivatives
Date
2013
Authors
Blanco, F.
Lloyd, D.G.
Azofra, L.M.
Alkorta, I.
Elguero, J.
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Journal article
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Structural Chemistry, 2013; 24(2):421-432
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Abstract
A theoretical study of the minima of 1-, 2-, and 3-pyrazolines as well as some methyl derivatives was performed using B3LYP/6-311++G(d,p) and CCSD(T) calculations. Conformation, tautomerism, basicity, protonation as well as NMR properties have been computationally studied. In general, the agreement with the available experimental results is excellent, highlighting the predictive potential of this type of study in the consideration of new compounds.
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Copyright 2012 Springer Science+Business Media, LLC