Density Functional Theory Studies on the Addition and Abstraction Reactions of OH Radical with Benzoate Anion

Nobuaki Tanaka, Shigeo Itoh

Department of Environmental Science and Technology, Faculty of Engineering, Shinshu University, Nagano, Japan.

DOI: 10.4236/ojpc.2013.31002                

Abstract

The addition and abstraction reactions of OH radical with benzoate anion are investigated by density functional theory calculations that include solvent effects using UB3LYP, UCAM-B3LYP, UmPW1PW91 and UM06-2X functionals with the 6-311++G(2d,2p) basis set. Geometry optimizations of the reactants, products and transition state species are performed for the possible reaction paths. For the addition reactions, those targeting the ipso-, ortho-, meta- and para-carbons are predicted to be exoergic. The H-atom abstraction reactions from ortho, meta and para positions are also predicted to be exoergic. On the basis of the rate constants calculated by means of the transition state theory, the H-atom abstraction reaction from the ortho position is determined to be the favored path followed by the ortho OH addition reaction.

Keywords

DFT Calculation; Benzoate Anion; H-Atom Abstraction; OH Addition; Transition State Theory

Conflicts of Interest

The authors declare no conflicts of interest.

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