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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
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
2006-09-01
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
关键词[WOS]ALKYL RADICALS ; AB-INITIO ; ULTRAVIOLET PHOTOLYSIS ; CATION INTERACTIONS ; INFRARED-SPECTRA ; GAS-PHASE ; CH3O2 ; ARGON
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.
语种英语
WOS记录号WOS:000241507200001
引用统计
文献类型期刊论文
条目标识符http://cas-ir.dicp.ac.cn/handle/321008/140073
专题中国科学院大连化学物理研究所
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
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GB/T 7714
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.
APA Cheng, Shuang,Li, Haiyang,Liu, Ying,Liang, Jun,Pei, Kemei,&Niu, Dongmei.(2006).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.JOURNAL OF THEORETICAL & COMPUTATIONAL CHEMISTRY,5(3),523-534.
MLA Cheng, Shuang,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".JOURNAL OF THEORETICAL & COMPUTATIONAL CHEMISTRY 5.3(2006):523-534.
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