Structural and Infrared Spectroscopic Study on Solvation of Acetylene by Protonated Water Molecules
文献类型：期刊论文
| 作者 | Kong, Xiang-tao1; Lei, Xin1; Yuan, Qin-qin1; Zhang, Bing-bing1,2; Zhao, Zhi1,3; Yang, Dong1; Jiang, Shu-kang1; Dai, Dong-xu1; Jiang, Ling1 |
| 刊名 | CHINESE JOURNAL OF CHEMICAL PHYSICS
 |
| 出版日期 | 2016-02-01 |
| 卷号 | 29期号:1页码:31-37 |
| 关键词 | Acetylene Water Solvation Infrared Photodissociation Spectroscopy Quantum Chemical Calculation |
| ISSN号 | 1674-0068 |
| DOI | 10.1063/1674-0068/29/cjcp1511235 |
| 文献子类 | Article |
| 英文摘要 | The effect of solvation on the conformation of acetylene has been studied by adding one water molecule at a time. Quantum chemical calculations of the H+(C2H2) (H2O)(n) (n=1-5) clusters indicate that the H2O molecules prefer to form the OH center dot center dot center dot pi interaction rather than the CH center dot center dot center dot O interaction. This solvation motif is different from that of neutral (C2H2)(H2O)Th (n=1-4) clusters, in which the H2O molecules prefer to form the CH center dot center dot center dot O and OH center dot center dot center dot C H bonds. For the H+(C2H2)(H2O)(n) cationic clusters, the first solvation shell consists of one ring structure with two OH center dot center dot center dot pi H-bonds and three water molecules, which is completed at n=4. Simulated infrared spectra reveal that vibrational frequencies of OH center dot center dot center dot H-bonded O H stretching afford a sensitive probe for exploring the solvation of acetylene by protonated water molecules. Infrared spectra of the H+(C2H2)(H2O)Th (n=1-5) clusters could be readily measured by the infrared photodissociation technique and thus provide useful information for the understanding of solvation processes. |
| WOS关键词 | PI-H INTERACTION ; HYDROGEN-BONDS ; GAS-PHASE ; CH/PI-INTERACTION ; 1ST PRINCIPLES ; CLUSTERS ; BENZENE ; SPECTRUM ; ORIGIN ; ENERGY |
| WOS研究方向 | Physics |
| 语种 | 英语 |
| WOS记录号 | WOS:000373211400004 |
| 出版者 | CHINESE PHYSICAL SOC |
| 源URL | [http://cas-ir.dicp.ac.cn/handle/321008/170656]  |
| 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 |
| 通讯作者 | Jiang, Ling |
| 作者单位 | 1.Chinese Acad Sci, Dalian Inst Chem Phys, Collaborat Innovat Ctr Chem Energy & Mat, State Key Lab Mol React Dynam, Dalian 116023, Peoples R China 2.Dalian Univ Technol, State Key Lab Fine Chem, Dalian 116024, Peoples R China 3.Dalian Univ Technol, Key Lab Mat Modificat Laser Ion & Electron Beams, Minist Educ, Dalian 116024, Peoples R China |
| 推荐引用方式 GB/T 7714 | Kong, Xiang-tao,Lei, Xin,Yuan, Qin-qin,et al. Structural and Infrared Spectroscopic Study on Solvation of Acetylene by Protonated Water Molecules[J]. CHINESE JOURNAL OF CHEMICAL PHYSICS,2016,29(1):31-37. |
| APA | Kong, Xiang-tao.,Lei, Xin.,Yuan, Qin-qin.,Zhang, Bing-bing.,Zhao, Zhi.,...&Jiang, Ling.(2016).Structural and Infrared Spectroscopic Study on Solvation of Acetylene by Protonated Water Molecules.CHINESE JOURNAL OF CHEMICAL PHYSICS,29(1),31-37. |
| MLA | Kong, Xiang-tao,et al."Structural and Infrared Spectroscopic Study on Solvation of Acetylene by Protonated Water Molecules".CHINESE JOURNAL OF CHEMICAL PHYSICS 29.1(2016):31-37. |
入库方式： OAI收割
来源：大连化学物理研究所
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