Theoretical study of OH addition reaction to toluene Academic Article

abstract

• Density functional theory (DFT) and ab initio multiconfigurational calculations have been performed to investigate the OH-toluene reaction. The applicability of DFT and ab initio theories to the OH-toluene reaction system is evaluated. The results reveal that the DFT method produces activation and reaction energies and rate constants of the OH-toluene reaction in good agreement with the experimental values. We predict the branching ratios of OH addition to ortho, para, meta, and ipso positions to be 0.52, 0.34, 0.11, and 0.03, respectively, significantly different from a recent theoretical study of the same reaction system. © 2002 Elsevier Science B.V. All rights reserved.

authors

• Zhang, Renyi

author list (cited authors)

• Suh, I., Zhang, D., Zhang, R., Molina, L. T., & Molina, M. J.

citation count

• 66

publication date

• October 2002

publisher

• Elsevier BV  Publisher

published in

• CHEMICAL PHYSICS LETTERS  Journal

Digital Object Identifier (DOI)

• 10.1016/s0009-2614(02)01364-7

start page

• 454

end page

• 462

volume

• 364

issue

• 5-6