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On the origin of decomposition of triphenyl phosphite ozonide accelerated by ammonia or pyridine water solution
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
2010-05-30
DOI10.1016/j.theochem.2010.02.022
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
关键词[WOS]SINGLET OXYGEN ; NUCLEOPHILIC SUBSTITUTIONS ; GAS-PHASE ; DENSITY ; PHOSPHORUS ; MECHANISM ; OLEFINS
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.
语种英语
WOS记录号WOS:000277870600013
引用统计
文献类型期刊论文
条目标识符http://cas-ir.dicp.ac.cn/handle/321008/141750
专题中国科学院大连化学物理研究所
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
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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.
APA Liu, Jianbiao.,Chen, Dezhan.,Zhang, Guiqiu.,Zhang, Yuhua.,Zhang, Honghong.,...&Shen, Guanlin.(2010).On the origin of decomposition of triphenyl phosphite ozonide accelerated by ammonia or pyridine water solution.JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM,948(1-3),71-77.
MLA Liu, Jianbiao,et al."On the origin of decomposition of triphenyl phosphite ozonide accelerated by ammonia or pyridine water solution".JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM 948.1-3(2010):71-77.
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