Please use this identifier to cite or link to this item: http://hdl.handle.net/10553/75166
Title: Theoretical studies of parent 1-, 2-, 3-pyrazolines and their methylated derivatives
Authors: Blanco, Fernando
Lloyd, David G.
Azofra Mesa, Luis Miguel 
Alkorta, Ibon
Elguero, José
UNESCO Clasification: 2307 Química física
Keywords: Pyrazolines
Dihydropyrazoles
DFT calculations
Conformation
NMR, et al
Issue Date: 2013
Journal: Structural Chemistry 
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.
URI: http://hdl.handle.net/10553/75166
ISSN: 1040-0400
DOI: 10.1007/s11224-012-0091-2
Source: Structural chemistry [ISSN 1040-0400], v. 24, p. 421–432
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