The effects of aerogen-bonding on the geometries and spectral properties of several small molecular clusters containing XeO3
文献类型：期刊论文
| 作者 | Miao, JJ; Xiong, ZH; Gao, Y |
| 刊名 | JOURNAL OF PHYSICS-CONDENSED MATTER
 |
| 出版日期 | 2018 |
| 卷号 | 30期号:44页码:- |
| 关键词 | BEE COLONY ALGORITHM NONCOVALENT INTERACTIONS GLOBAL OPTIMIZATION PI INTERACTIONS HOLE ENERGIES FORCE |
| ISSN号 | 0953-8984 |
| DOI | 10.1088/1361-648X/aae3d1 |
| 文献子类 | 期刊论文 |
| 英文摘要 | Aerogen bonding, as a specific noncovalent interaction, has attracted wide attention recently. A number of theoretical studies have proposed this effect based on the analysis of electronic structures of aerogen-containing systems though, the spectral characteristics have not been identified, which becomes the obstacle for the experimental confirmation of this interaction. In this paper, we employed the density functional theory to explore the energetic and geometric properties, infrared, Raman spectra of five small molecular clusters XeO3 center dot H2O, XeO3 center dot NH3, XeO3 dimer, XeO3 trimer, and XeO3 center dot 2H(2)O. Our results show the binding energies of the most favorable conformations for the dimers are larger than -10.00 kcal mol(-1) and those for trimers are larger than -20.00 kcal mol(-1), which indicates the strong aerogen bonding is favorable for the stabilities of these clusters. More importantly, some new IR and Raman vibrations at fingerprint region (< 1000 cm(-1)) are identified, which corresponds to the formation of aerogen bonds. This study provides a viable way for the experimentalists to characterize the aerogen bonding in future. |
| 语种 | 英语 |
| 源URL | [http://ir.sinap.ac.cn/handle/331007/31137]  |
| 专题 | 上海应用物理研究所_中科院上海应用物理研究所2011-2017年 |
| 作者单位 | 1.Chinese Acad Sci, Shanghai Inst Appl Phys, Key Lab Interfacial Phys & Technol, Shanghai 201800, Peoples R China 2.Shanghai Engn Res Ctr Aquat Prod Proc & Preservat, Shanghai 201306, Peoples R China 3.Shanghai can Univ, Coll Food Sci & Technol, 999 Hucheng Huan Rd, Shanghai 201306, Peoples R China 4.Chinese Acad Sci, Shanghai Inst Appl Phys, Div Interfacial Water, Shanghai 201800, Peoples R China 5.Minist Agr, Lab Qual & Safety Risk Assessment Aquat Prod Stor, Shanghai 201306, Peoples R China |
| 推荐引用方式 GB/T 7714 | Miao, JJ,Xiong, ZH,Gao, Y. The effects of aerogen-bonding on the geometries and spectral properties of several small molecular clusters containing XeO3[J]. JOURNAL OF PHYSICS-CONDENSED MATTER,2018,30(44):-. |
| APA | Miao, JJ,Xiong, ZH,&Gao, Y.(2018).The effects of aerogen-bonding on the geometries and spectral properties of several small molecular clusters containing XeO3.JOURNAL OF PHYSICS-CONDENSED MATTER,30(44),-. |
| MLA | Miao, JJ,et al."The effects of aerogen-bonding on the geometries and spectral properties of several small molecular clusters containing XeO3".JOURNAL OF PHYSICS-CONDENSED MATTER 30.44(2018):-. |
入库方式： OAI收割
来源：上海应用物理研究所
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