期刊
STRUCTURAL CHEMISTRY
卷 24, 期 2, 页码 421-432出版社
SPRINGER/PLENUM PUBLISHERS
DOI: 10.1007/s11224-012-0091-2
关键词
Pyrazolines; Dihydropyrazoles; DFT calculations; Conformation; NMR; Protonation
资金
- Ministerio de Educacion y Ciencia [CTQ2009-13129-C02-02-, BES-2010-031225]
- Comunidad Autonoma de Madrid [S2009/PPQ-1533]
- European Commission [274988]
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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