Cabaleiro Lago, Enrique ManuelPeña Gallego, María de los ÁngelesRodríguez Otero, Jesús2021-08-172021-08-172006Cabaleiro-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-10-014573-906980-18-9http://hdl.handle.net/10347/26818The 10th International Electronic Conference on Synthetic Organic Chemistry session Computational ChemistryElectrocyclization 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 pericycliceng©2007 by MDPI, Basel, Switzerland. Open Accessbook part10.3390/ecsoc-10-01457open access