RT Book,_Section
T1 DFT Study of the Cyclization of 1,2-divinylbenzene snd Derivatives
A1 Cabaleiro Lago, Enrique Manuel
A1 Peña Gallego, María de los Ángeles
A1 Rodríguez Otero, Jesús
AB Electrocyclization reactions of 1,2-divinylbenzene and several related molecules were studied by performing density functional theory (DFT) calculations together with the 6-31+G* basis set. Reactants, products, and transition states for each reaction were localized and the IRC connecting reactants and products was also obtained. Magnetic properties were evaluated along the reaction path to elucidate the characteristics of the reactions studied with respect to their aromaticity and pericyclic character. Though reactions B and C seem to be borderline cases between pericyclic andpseudopericyclic behaviour, the analysis of different magnetic properties allow us to conclude that all reactions studied are pericyclic
PB MDPI
SN 3-906980-18-9
YR 2006
FD 2006
LK http://hdl.handle.net/10347/26818
UL http://hdl.handle.net/10347/26818
LA eng
NO Cabaleiro-Lago, E.M.; Peña-Gallego, A.; Rodríguez-Otero, J. DFT Study of the Cyclization of 1,2-divinylbenzene snd Derivatives, in Proceedings of the 10th International Electronic Conference on Synthetic Organic Chemistry, 1–30 November 2006, MDPI: Basel, Switzerland, doi:10.3390/ecsoc-10-01457
NO The 10th International Electronic Conference on Synthetic Organic Chemistry session Computational Chemistry
DS Minerva
RD 24 abr 2026