Microhydration of BH4- Dihydrogen Bonds, Structure, Stability, and Raman Spectra
文献类型：期刊论文
| 作者 | Zhou, Yongquan ; Yoshida, Koji; Yamaguchi, Toshio; Liu, Hongyan; Fang, Chunhui; Fang, Yan
|
| 刊名 | JOURNAL OF PHYSICAL CHEMISTRY A
 |
| 出版日期 | 2017-11-30 |
| 卷号 | 121期号:47页码:9146-9155 |
| ISSN号 | 1089-5639 |
| DOI | 10.1021/acs.jpca.7b09703 |
| 英文摘要 | Hydridic-to-protonic interactions in unconventional dihydrogen bonding influence the structure, reactivity, and selectivity in solution and in the solid state. In this study, the structure, stability, and Raman spectra of BH4- hydrated clusters, [BH4(H2O)(n)](-) (n = 1-8, 10, 12, 14, 16) are systematically investigated using density functional theory (DFT) at the wB97XD/6-311+ g(3df,3pd) basis set level. The successive microhydration process is described to illustrate in detail the changes in dihydrogen bonding with increasing hydration cluster size. The results of DFT calculations indicate that seven or eight water molecules hydrate BH4- with a total of 12 dihydrogen bonds in the tetrahedral edge or tetrahedral corner forms, and a maximum of six water molecules in the tetrahedral-edge form. Raman spectra of [BH4(H2O)(n)](-) show a blue shift in the B H stretching band due to hydration. Car-Parrinello molecular dynamics simulations verify strong BH4- water interactions. The hydration number of BH4- is 6.7, with a hydration B-O(W) distance of 3.40 angstrom, and each hydrogen in BH4- bonds with 2.66 hydrogen atoms from water. |
| 源URL | [http://ir.isl.ac.cn/handle/363002/34544]  |
| 专题 | 青海盐湖研究所_盐湖资源与化学实验室 |
| 推荐引用方式 GB/T 7714 | Zhou, Yongquan,Yoshida, Koji,Yamaguchi, Toshio,et al. Microhydration of BH4- Dihydrogen Bonds, Structure, Stability, and Raman Spectra[J]. JOURNAL OF PHYSICAL CHEMISTRY A,2017,121(47):9146-9155. |
| APA | Zhou, Yongquan,Yoshida, Koji,Yamaguchi, Toshio,Liu, Hongyan,Fang, Chunhui,&Fang, Yan.(2017).Microhydration of BH4- Dihydrogen Bonds, Structure, Stability, and Raman Spectra.JOURNAL OF PHYSICAL CHEMISTRY A,121(47),9146-9155. |
| MLA | Zhou, Yongquan,et al."Microhydration of BH4- Dihydrogen Bonds, Structure, Stability, and Raman Spectra".JOURNAL OF PHYSICAL CHEMISTRY A 121.47(2017):9146-9155. |
入库方式： OAI收割
来源：青海盐湖研究所
浏览0
下载0
收藏0
其他版本
除非特别说明，本系统中所有内容都受版权保护，并保留所有权利。