DFT Study of the Cyclization of 1,2-divinylbenzene snd Derivatives

Enrique Cabaleiro-Lago; Ángeles Peña-Gallego; Jesús Rodríguez-Otero

doi:10.3390/ecsoc-10-01457

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The Effect of Benzo-annulation on Ring Opening of Cyclopropylidene to cyclic Allene: DFT Study

DFT Study of the Cyclization of 1,2-divinylbenzene snd Derivatives

Enrique M. Cabaleiro-Lago

^{*

1},

Ángeles Peña-Gallego

²,

Jesús Rodríguez-Otero

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

Published: 30 November 2006 by MDPI in The 10th International Electronic Conference on Synthetic Organic Chemistry session Computational Chemistry

https://doi.org/10.3390/ecsoc-10-01457

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.

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Enrique Cabaleiro-Lago

Ángeles Peña-Gallego

Jesús Rodríguez-Otero