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题名: On the origin of decomposition of triphenyl phosphite ozonide accelerated by ammonia or pyridine water solution
作者: Liu, Jianbiao1;  Chen, Dezhan1;  Zhang, Guiqiu1;  Zhang, Yuhua1;  Zhang, Honghong1;  Mi, Shizhen1;  Shen, Guanlin2
关键词: Hydroxide accelerated ;  Nucleophilic addition ;  Triphenyl phosphite ozonide ;  Solvent effect ;  Highest occupied molecular orbital (HOMO)
刊名: JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM
发表日期: 2010-05-30
DOI: 10.1016/j.theochem.2010.02.022
卷: 948, 期:1-3, 页:71-77
收录类别: SCI
文章类型: Article
WOS标题词: Science & Technology ;  Physical Sciences
类目[WOS]: Chemistry, Physical
研究领域[WOS]: Chemistry
英文摘要: The decomposition of triphenyl phosphite ozonide (TPPO) has been well recognized as a potential source of singlet oxygen (O(2), (1)Delta(g)) for the chemical oxygen-iodine laser. Experimental observations suggested that ammonia or pyridine water solution can accelerate the decomposition of TPPO, and hydroxyl ion is responsible for accelerating singlet oxygen liberation during this decomposition. In this paper, we studied the mechanism of OH(-)-accelerated reaction using density functional theory (DFT) at B3LYP/6-31+G(*) levels of theory. The calculations reveal a favorable free energy pathway for hydroxide-accelerated decomposition of TPPO, i.e. nucleophilic addition at phosphorus, followed by elimination of phenoxy group and subsequent liberation of singlet oxygen. The solvent effects were studied using a polarizable continuum model. The frontier molecular orbitals of the ozonides, atom-atom Wiberg bond index and corresponding atomic charges were also investigated to shed further light on the reaction pathway. (c) 2010 Elsevier B.V. All rights reserved.
关键词[WOS]: SINGLET OXYGEN ;  NUCLEOPHILIC SUBSTITUTIONS ;  GAS-PHASE ;  DENSITY ;  PHOSPHORUS ;  MECHANISM ;  OLEFINS
语种: 英语
WOS记录号: WOS:000277870600013
Citation statistics: 
内容类型: 期刊论文
URI标识: http://cas-ir.dicp.ac.cn/handle/321008/141750
Appears in Collections:中国科学院大连化学物理研究所_期刊论文

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作者单位: 1.Shandong Normal Univ, Coll Chem Chem Engn & Mat Sci, Jinan 250014, Peoples R China
2.Chinese Acad Sci, Dalian Inst Chem Phys, State Key Lab Mol React Dynam, Dalian 116023, Peoples R China

Recommended Citation:
Liu, Jianbiao,Chen, Dezhan,Zhang, Guiqiu,et al. On the origin of decomposition of triphenyl phosphite ozonide accelerated by ammonia or pyridine water solution[J]. JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM,2010,948(1-3):71-77.
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