Detailed kinetic study of the ring opening of cycloalkanes by CBS-QB3 calculations. Baptiste Sirjean, Pierre-Alexandre Glaude, M.F. Ruiz-Lopez, René Fournet To cite this version: Baptiste Sirjean, Pierre-Alexandre Glaude, M.F. Ruiz-Lopez, René Fournet. Detailed kinetic study of the ring opening of cycloalkanes by CBS-QB3 calculations.. Journal of Physical Chemistry A, American Chemical Society, 2006, 110 (46), pp.12693-12704. hal-00140136 HAL Id: hal-00140136 https://hal.archives-ouvertes.fr/hal-00140136 Submitted on 5 Apr 2007 HAL is a multi-disciplinary open access L’archive ouverte pluridisciplinaire HAL, est archive for the deposit and dissemination of sci- destinée au dépôt et à la diffusion de documents entific research documents, whether they are pub- scientifiques de niveau recherche, publiés ou non, lished or not. The documents may come from émanant des établissements d’enseignement et de teaching and research institutions in France or recherche français ou étrangers, des laboratoires abroad, or from public or private research centers. publics ou privés. Detailed Kinetic Study of the Ring Opening of Cycloalkanes by CBS-QB3 Calculations B. Sirjean,1 P.A. Glaude,1 M.F. Ruiz-Lopez,2 R. Fournet1,* 1) Département de Chimie Physique des Réactions, UMR 7630 CNRS-INPL, ENSIC, 1, rue Grandville, BP 20451, 54001 Nancy Cedex, France 2) Equipe de Chimie et Biochimie Théoriques, UMR CNRS-UHP No. 7565, Université Henri Poincaré – Nancy I, Boulevard des Aiguillettes, BP 239, 54506 Vandoeuvre-lès-Nancy, France e-mail:
[email protected] Received date Title running head: Ring Opening of Cycloalkanes Corresponding author footnotes: Tel: 333 83 17 50 57, Fax : 333 83 37 81 20 ABSTRACT This work reports a theoretical study of the gas phase unimolecular decomposition of cyclobutane, cyclopentane and cyclohexane by means of quantum chemical calculations.