Structures, energetics, and infrared spectra of the cationic monomethylamine clusters
文献类型：期刊论文
| 作者 | Jiang, Shuai1; Zhang, Xiaoli1; Zheng, Xiucheng1; Kong, Xiangtao2 |
| 刊名 | CHEMICAL PHYSICS
 |
| 出版日期 | 2019-07-01 |
| 卷号 | 523页码:7-11 |
| 关键词 | Monomethylamine Structure Energetics Infrared photodissociation Spectroscopy Quantum chemical calculation |
| ISSN号 | 0301-0104 |
| DOI | 10.1016/j.chemphys.2019.04.002 |
| 通讯作者 | Zheng, Xiucheng(zhxch@zzu.edu.cn) |
| 英文摘要 | The structures, energetics, and infrared spectra of the cationic monomethylamine clusters (MMA)(n)(+) were studied using quantum chemical calculations. The results reveal the preference of the formation of proton-transferred CH3NH3+-NH2CH2 ion-radical contact pair structure via the intermolecular proton transfer from the CH3 group to the nitrogen atom, which feature is different from the cationic dimethylamine and trimethylamine clusters reported recently. The CH3NH3+-CH2NH2 and CH3NH3+-NHCH3 ion-radical structures and the charge-shared (hemibonded) N(sic)N type (MMA)(2)(+) ion core structure are predicted to be less energetically favorable. Simulated infrared spectra suggest that vibrational frequencies of the NH2 antisymmetric stretch of CH2NH2 radical would afford a sensitive probe for fundamental understanding of ion-radical networks generated from the radiation-induced chemical processes in the (MMA)(n)(+) complexes. |
| WOS关键词 | SPECTROSCOPY ; WATER |
| 资助项目 | Innovation Foundation of Zhengzhou University[201810459003] ; China Postdoctoral Science Foundation[2018M641718] |
| WOS研究方向 | Chemistry ; Physics |
| 语种 | 英语 |
| WOS记录号 | WOS:000468160100002 |
| 出版者 | ELSEVIER SCIENCE BV |
| 资助机构 | Innovation Foundation of Zhengzhou University ; Innovation Foundation of Zhengzhou University ; China Postdoctoral Science Foundation ; China Postdoctoral Science Foundation ; Innovation Foundation of Zhengzhou University ; Innovation Foundation of Zhengzhou University ; China Postdoctoral Science Foundation ; China Postdoctoral Science Foundation ; Innovation Foundation of Zhengzhou University ; Innovation Foundation of Zhengzhou University ; China Postdoctoral Science Foundation ; China Postdoctoral Science Foundation ; Innovation Foundation of Zhengzhou University ; Innovation Foundation of Zhengzhou University ; China Postdoctoral Science Foundation ; China Postdoctoral Science Foundation |
| 源URL | [http://cas-ir.dicp.ac.cn/handle/321008/171863]  |
| 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 | Zheng, Xiucheng |
| 作者单位 | 1.Zhengzhou Univ, Coll Chem & Mol Engn, Zhengzhou 450001, Henan, Peoples R China 2.Chinese Acad Sci, Dalian Inst Chem Phys, State Key Lab Mol React Dynam, 457 Zhongshan Rd, Dalian 116023, Peoples R China |
| 推荐引用方式 GB/T 7714 | Jiang, Shuai,Zhang, Xiaoli,Zheng, Xiucheng,et al. Structures, energetics, and infrared spectra of the cationic monomethylamine clusters[J]. CHEMICAL PHYSICS,2019,523:7-11. |
| APA | Jiang, Shuai,Zhang, Xiaoli,Zheng, Xiucheng,&Kong, Xiangtao.(2019).Structures, energetics, and infrared spectra of the cationic monomethylamine clusters.CHEMICAL PHYSICS,523,7-11. |
| MLA | Jiang, Shuai,et al."Structures, energetics, and infrared spectra of the cationic monomethylamine clusters".CHEMICAL PHYSICS 523(2019):7-11. |
入库方式： OAI收割
来源：大连化学物理研究所
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