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Structures, energetics, and infrared spectra of the cationic monomethylamine-water clusters
| Content Provider | Semantic Scholar |
|---|---|
| Author | Jiang, Shukang Yang, Dong Kong, Xiang-Tao Wang, Chuncheng Zang, Xiang-Yu Zheng, Huijun Li, Gang Zhang, Weiqing Yang, Xueming Jiang, Ling |
| Copyright Year | 2020 |
| Abstract | The structures, energetics, and infrared (IR) spectra of the cationic monomethylamine-water clusters, [(CH3NH2)(H2O)n] + (n=1−5), have been studied using quantum chemical calculations at the MP2/6-311+G(2d,p) level. The results reveal that the formation of protontransferred CH2NH3 + ion core structure is preferred via the intramolecular proton transfer from the methyl group to the nitrogen atom and the water molecules act as the acceptor for the O· · ·HN hydrogen bonds with the positively charged NH3 moiety of CH2NH3, whose motif is retained in the larger clusters. The CH3NH2 + ion core structure is predicted to be less energetically favorable. Vibrational frequencies of CH stretches, hydrogen-bonded and free NH stretches, and hydrogen-bonded OH stretches in the calculated IR spectra of the CH2NH3 + and CH3NH2 + type structures are different from each other, which would afford the sensitive probes for fundamental understanding of hydrogen bonding networks generated from the radiation-induced chemical processes in the [(CH3NH2)(H2O)n] + complexes. |
| Starting Page | 31 |
| Ending Page | 36 |
| Page Count | 6 |
| File Format | PDF HTM / HTML |
| DOI | 10.1063/1674-0068/cjcp1905103 |
| Volume Number | 33 |
| Alternate Webpage(s) | http://cjcp.ustc.edu.cn/hxwlxb_en/ch/reader/download_new_edit_content.aspx?file_no=201905240000002 |
| Alternate Webpage(s) | http://cjcp.ustc.edu.cn/hxwlxb_cn/ch/reader/create_pdf.aspx?file_no=CJCP1905103&flag=1&quarter_id=1&year_id=2020 |
| Alternate Webpage(s) | https://doi.org/10.1063/1674-0068%2Fcjcp1905103 |
| Language | English |
| Access Restriction | Open |
| Content Type | Text |
| Resource Type | Article |
