DICP OpenIR
Structures, energetics, and infrared spectra of the cationic monomethylamine clusters
Jiang, Shuai1; Zhang, Xiaoli1; Zheng, Xiucheng1; Kong, Xiangtao2
Corresponding AuthorZheng, Xiucheng(zhxch@zzu.edu.cn)
KeywordMonomethylamine Structure Energetics Infrared photodissociation Spectroscopy Quantum chemical calculation
Source PublicationCHEMICAL PHYSICS
2019-07-01
ISSN0301-0104
DOI10.1016/j.chemphys.2019.04.002
Volume523Pages:7-11
Funding ProjectInnovation Foundation of Zhengzhou University[201810459003] ; China Postdoctoral Science Foundation[2018M641718]
Funding OrganizationInnovation 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
WOS SubjectChemistry, Physical ; Physics, Atomic, Molecular & Chemical
WOS Research AreaChemistry ; Physics
WOS KeywordSPECTROSCOPY ; WATER
AbstractThe 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.
Language英语
Funding OrganizationInnovation 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
WOS IDWOS:000468160100002
PublisherELSEVIER SCIENCE BV
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Document Type期刊论文
Identifierhttp://cas-ir.dicp.ac.cn/handle/321008/171864
Collection中国科学院大连化学物理研究所
Corresponding AuthorZheng, Xiucheng
Affiliation1.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
Recommended Citation
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.
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