TY - JOUR
T1 - Theoretical studies of parent 1-, 2-, 3-pyrazolines and their methylated derivatives
AU - Blanco, Fernando
AU - Lloyd, David G
AU - Azofra Mesa, Luis Miguel
AU - Alkorta, Ibon
AU - Elguero, Jose
PY - 2013
Y1 - 2013
N2 - 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.
AB - 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.
UR - http://link.springer.com/content/pdf/10.1007%2Fs11224-012-0091-2.pdf
U2 - 10.1007/s11224-012-0091-2
DO - 10.1007/s11224-012-0091-2
M3 - Article
VL - 24
SP - 421
EP - 432
JO - Structural Chemistry
JF - Structural Chemistry
SN - 1040-0400
IS - 2
ER -