Structures, energetics, and infrared spectra of the cationic monomethylamine clusters

doi:10.1016/j.chemphys.2019.04.002

	Structures, energetics, and infrared spectra of the cationic monomethylamine clusters
	Jiang, Shuai 1; Zhang, Xiaoli 1; Zheng, Xiucheng 1; Kong, Xiangtao 2
刊名	CHEMICAL PHYSICS
	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.
资助项目	Innovation Foundation of Zhengzhou University[201810459003] ; China Postdoctoral Science Foundation[2018M641718]
WOS关键词	SPECTROSCOPY ; WATER
WOS研究方向	Chemistry ; Physics
语种	英语
出版者	ELSEVIER SCIENCE BV
WOS记录号	WOS:000468160100002
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
内容类型	期刊论文
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.