Quantum Chemistry Study on Dissociation of Oxalyl Bromide  

作　　者：GENG Zhi-Yuan WANG Dong-Mei WANG Yong-Cheng DAI Guo-Liang LU Ling-Ling WANG Han-Qing 

机构地区：[1]College of Chemistry and Chemical Engineering,Northwest Normal University, Lanzhou 730070, China [2]Lanzhou Institute of Chemistry and Physics,The Chinese Academy of Sciences, Lanzhou 730000, China [3]Department of Chemistry, Baoji College of Arts ＆ Sci., Baoji 721007, China

出　　处：《Chinese Journal of Structural Chemistry》2005年第11期1334-1339,共6页结构化学（英文）

基　　金：This research was financially supported by the Key Laboratory Foundation of Polymer Materials of Gansu Province

摘　　要：The multi-bond dissociation dynamics of oxalyl bromide （（BrCO）2） has been investigated by DFT and CIS calculations. Upon the results, conclusion could be drawn that dissociation of C-Br bond of oxalyl bromide at the ground state （So） is of barfierless. After the absorption of a photon, （BrCO）2 is excited to the first excited state and one of its C-Br bonds is broken to yield Br ·＊ and BrCOCO· ＊ free radicals. In addition, BrCOCO · ＊ with high energy is apt to release energy, and ultimately, turns into BrCOCO ·of the ground state. The energy is adequate for BrCOCO· to break down into Br · and 2CO; at the same time the C-C and C-Br bonds of BrCOCO · free radicals dissociate.The multi-bond dissociation dynamics of oxalyl bromide （（BrCO）2） has been investigated by DFT and CIS calculations. Upon the results, conclusion could be drawn that dissociation of C-Br bond of oxalyl bromide at the ground state （So） is of barfierless. After the absorption of a photon, （BrCO）2 is excited to the first excited state and one of its C-Br bonds is broken to yield Br ·＊ and BrCOCO· ＊ free radicals. In addition, BrCOCO · ＊ with high energy is apt to release energy, and ultimately, turns into BrCOCO ·of the ground state. The energy is adequate for BrCOCO· to break down into Br · and 2CO; at the same time the C-C and C-Br bonds of BrCOCO · free radicals dissociate.

关 键 词：oxalyl bromide multi-bond dissociation BrCOCO free radical DFT 

分 类 号：O641.121[理学—物理化学] O613.43[理学—化学]