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题名: A combined density functional theory and coupled cluster method investigation of the structural properties and stabilities of radical CH2CP and its isomers
作者: Yu, HT;  Li, MX;  Han, KL
通讯作者: 韩克利
刊名: JOURNAL OF PHYSICAL CHEMISTRY A
发表日期: 2006-02-23
DOI: 10.1021/jp0539977
卷: 110, 期:7, 页:2411-2420
收录类别: SCI
文章类型: Article
部门归属: 11
项目归属: 1101
产权排名: 1;1
WOS标题词: Science & Technology ;  Physical Sciences
类目[WOS]: Chemistry, Physical ;  Physics, Atomic, Molecular & Chemical
研究领域[WOS]: Chemistry ;  Physics
英文摘要: The doublet potential energy surface of radical System [C-2, H-2, PI is investigated at the UB3LYP/6-311++G-(d,p) and UCCSD(T)/6-311++G(2df,2p) (single-point) levels. Eight chainlike and three-membered ring structures are located as energy minima connected by 10 interconversion transition states. At the final UCCSD-(T)/6-311++G(2df,2p)//UB3LYP/6-311++G(d,p) level with zero-point vibrational energy correction, species CH2CP is found to be thermodynamically the most stable isomer followed by HCCPH, H-cCPC-H, cPCCH(H), H-cCCP-H, cis-CC(H)PH, trans-CC(H)PH, and CCPH2 at 11.01, 12.57, 40.07, 43.63, 50.25, 56.82, and 65.36 kcal/mol, respectively. The computed results indicate that the chainlike isomers CH2CP and HCCPH and cyclic radical H-cCPC-H possess considerable kinetic stability at extra low pressures and temperatures. Interestingly, radical CCPH2, whose energy is the highest in all predicted CH2CP isomers, can be also regarded as a kinetically stable species with the smallest isomerization barrier of 22.26 kcal/mol at extra low pressures and temperatures. Therefore, considering higher kinetic stability, in addition to the microwave spectroscopy characterized isomer CH2CP in previous experiments, the species HCCPH, H-cCPC-H, and CCPH2 should be considered as excellent candidates for possible experimental observation. Furthermore, the structural nature of stable radical isomers is discussed based on bonding characteristics, single electron spin distribution, and comparison with their analogues.
关键词[WOS]: AB-INITIO ;  MICROWAVE SPECTROSCOPY ;  CYCLOPROPENYL ANION ;  GAUSSIAN-2 THEORY ;  PHOSPHO-CARBENE ;  BUILDING-BLOCKS ;  PHOSPHAALKYNES ;  CHEMISTRY ;  SPECTRUM ;  CP
语种: 英语
原文出处: 查看原文
WOS记录号: WOS:000235560700014
Citation statistics: 
内容类型: 期刊论文
URI标识: http://cas-ir.dicp.ac.cn/handle/321008/97313
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.Chinese Acad Sci, Dalian Inst Chem Phys, State Key Lab Mol React Dynam, Dalian 116023, Peoples R China
2.Heilongjiang Univ, Sch Chem & Mat Sci, Harbin 150080, Peoples R China

Recommended Citation:
Yu, HT,Li, MX,Han, KL. A combined density functional theory and coupled cluster method investigation of the structural properties and stabilities of radical CH2CP and its isomers[J]. JOURNAL OF PHYSICAL CHEMISTRY A,2006,110(7):2411-2420.
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