Theoretical studies of parent 1-, 2-, 3-pyrazolines and their methylated derivatives

Fernando Blanco, David G Lloyd, Luis Miguel Azofra Mesa, Ibon Alkorta, Jose Elguero

Research output: Contribution to journalArticleResearchpeer-review

13 Citations (Scopus)

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.
Original languageEnglish
Pages (from-to)421 - 432
Number of pages12
JournalStructural Chemistry
Volume24
Issue number2
DOIs
Publication statusPublished - 2013
Externally publishedYes

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