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题名: Proton and alkali metal ions attached to alkylperoxyl radicals: Structure and stability of M+-CnH2n+1O2 (M = H, Li, Na, K; n=1 similar to 3) complexes
作者: Cheng, Shuang;  Li, Haiyang;  Liu, Ying;  Liang, Jun;  Pei, Kemei;  Niu, Dongmei
关键词: alkylperoxyl ;  ion attachment mass spectrometry ;  proton
刊名: JOURNAL OF THEORETICAL & COMPUTATIONAL CHEMISTRY
发表日期: 2006-09-01
卷: 5, 期:3, 页:523-534
收录类别: SCI
文章类型: Article
WOS标题词: Science & Technology ;  Physical Sciences
类目[WOS]: Chemistry, Multidisciplinary
研究领域[WOS]: Chemistry
英文摘要: The structure and stability of the still experimentally unknown M+-CnH2n+1O2 (M = H, Li, Na, K; n = 1 similar to 3) complexes were theoretically investigated via density function theory at the B3LYP/6-311+G(3df,2p)//B3LYP/6-311G(d,p) level. The addition of alkali metal ions (Li, Na, and K) to CnH2n+1O2 axe found to form only one stable structure, while proton transfer reactions with CnH2n+1O2 produce two isomers except for CH3CH2CH2O2. The optimized geometries and Mulliken population analysis indicate that the M+ (M = Li, Na, K)-CnH2n+1O2 complexes exist as ion-dipole molecules. Our prediction for the affinity energies of M+ to CnH2n+1O2 are 165.4, 178.0, 181.9 and 176.8 kcal/mol (H+); 34.3, 36.4, 37.5, and 38.4 kcal/mol (Li+); 24.4, 26.1, 26.9, and 27.5 kcal/mol (Na+); and 17.5, 19.2, 19.6, and 20.0 kcal/mol (K+), respectively. Thus, these values suggest that CnH2n+1O2-M+ (M = H, Li, Na, K) complexes could be detected as stable species in gas phase at room temperature by ion attachment mass spectrometry.
关键词[WOS]: ALKYL RADICALS ;  AB-INITIO ;  ULTRAVIOLET PHOTOLYSIS ;  CATION INTERACTIONS ;  INFRARED-SPECTRA ;  GAS-PHASE ;  CH3O2 ;  ARGON
语种: 英语
WOS记录号: WOS:000241507200001
Citation statistics: 
内容类型: 期刊论文
URI标识: http://cas-ir.dicp.ac.cn/handle/321008/140073
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, Dalian 116023, Peoples R China
2.Chinese Acad Sci, Anhui Inst Opt & Fine Mech, Key Lab Environm Opt & Technol, Hefei 230031, Peoples R China

Recommended Citation:
Cheng, Shuang,Li, Haiyang,Liu, Ying,et al. Proton and alkali metal ions attached to alkylperoxyl radicals: Structure and stability of M+-CnH2n+1O2 (M = H, Li, Na, K; n=1 similar to 3) complexes[J]. JOURNAL OF THEORETICAL & COMPUTATIONAL CHEMISTRY,2006,5(3):523-534.
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