Quantum Chemical Investigation on the Reaction Mechanism of OBrO with NO

Chem. J. Chinese Universities ›› 2003, Vol. 24 ›› Issue (9): 1648.

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Quantum Chemical Investigation on the Reaction Mechanism of OBrO with NO

ZHAO Min^1,2, PAN Xiu-Mei¹, LIU Peng-Jun¹, SUN Hao¹, SU Zhong-Min¹, WANG Rong-Shun¹

1. Institute of Functional Material Chemistry, Faculty of Chemistry, Northeast Normal University, Changchun 130024, China;
2. School of Science of Chemistry and Food, Bohai University, Jinzhou 121000, China

Received:2002-12-30 Online:2003-09-24 Published:2003-09-24

Abstract

Abstract: The reaction mechanism between OBrO and NO was studied by using the B3LYP/6-311+G^**and the high-level electron-correlation CCSD(T)/6-311+G^**single-point levels. The geometries of reac-tants, transition states, intermediates and products were optimized and verified by frequency analysis. The results show that the reaction is multi-channel and multi-step exothermic. It may proceed on singlet and triplet potential energy surface(PES). OBrO and NO may react via addition or addition-elimination mechanism to form the products BrONO₂and BrO+NO₂.In view of energy, the channel of forming the products BrO+NO₂is more favorable.

Key words: OBrO, Micro-reaction mechanism, DFT method

CLC Number:

O641

TrendMD:

ZHAO Min, PAN Xiu-Mei, LIU Peng-Jun, SUN Hao, SU Zhong-Min, WANG Rong-Shun . Quantum Chemical Investigation on the Reaction Mechanism of OBrO with NO[J]. Chem. J. Chinese Universities, 2003, 24(9): 1648.

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Quantum Chemical Investigation on the Reaction Mechanism of OBrO with NO

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