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

	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
刊名	journal of theoretical & computational chemistry
	2006-09-01
卷号	5 期号:3 页码:523-534
关键词	alkylperoxyl ion attachment mass spectrometry proton
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.
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
收录类别	SCI
语种	英语
WOS记录号	WOS:000241507200001
公开日期	2015-11-17
内容类型	期刊论文
源URL	[http://159.226.238.44/handle/321008/140073]
专题	大连化学物理研究所_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
推荐引用方式 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.