Theoretical studies on the mechanism and kinetics of the reaction of F atom with NCO radical

Abstract

AbstractThe reaction of a F atom with an NCO radical was studied at 6‐311+g* level, using DFT methods. All geometries, vibrational frequencies, and energies of different stationary points were calculated by HF, UMP2, and DFT methods, and the results agreed with the experimental values. The vibrational frequencies and vibrational modes of the reactant, intermediates, transition states, and products were calculated and the changes of these frequencies and modes were analyzed. Simultaneously, the vibrational modes of various species were assigned. The relationship and the change among these confirmed the mechanism of the reaction and the process of electron transfer. The major channel for the reaction was found to be the cis‐channel. At the same time the rate constant was estimated. A new method of analyzing reaction mechanism is also presented. © 2002 Wiley Periodicals, Inc. Int J Chem Kinet 35: 52–60, 2003