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
文献类型：期刊论文
| 作者 | Cheng, Shuang; Li, Haiyang; Liu, Ying; Liang, Jun; Pei, Kemei; Niu, Dongmei |
| 刊名 | journal of theoretical & computational chemistry
 |
| 出版日期 | 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 |
| 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. |
入库方式： OAI收割
来源：大连化学物理研究所
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