EventsThe 10th International Electronic Conference on Synthetic Organic Chemistry
Event submissions
Published
with-doi10.3390/ecsoc-10-01457
This submission belongs to the session g. Computational Chemistry of the event The 10th International Electronic Conference on Synthetic Organic Chemistry
Published date
30 Nov, 2006
Citation
Enrique M. Cabaleiro-Lago, Ángeles Peña-Gallego, Jesús Rodríguez-Otero, DFT Study of the Cyclization of 1,2-divinylbenzene snd Derivatives, in Proceedings of The 10th International Electronic Conference on Synthetic Organic Chemistry, 1 November–30 November 2006, MDPI: Basel, Switzerland, doi: 10.3390/ecsoc-10-01457
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DFT Study of the Cyclization of 1,2-divinylbenzene snd Derivatives

Enrique M. Cabaleiro-Lago 1
Ángeles Peña-Gallego 2
Jesús Rodríguez-Otero 2
1. Departamento de Química Física, Facultade de Ciencias, Universidade de Santiago de Compostela, Campus de Lugo. Avda. Alfonso X El Sabio s/n 27002 Lugo, Galicia, Spain
2. Departamento de Química Física, Facultade de Química, Universidade de Santiago de Compostela, Avda. das Ciencias, s/n 15706 Santiago de Compostela, Galicia, Spain
Abstract
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.
Keywords
n/a
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