Microhydration of BH4- Dihydrogen Bonds, Structure, Stability, and Raman Spectra

doi:10.1021/acs.jpca.7b09703

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	Microhydration of BH4- Dihydrogen Bonds, Structure, Stability, and Raman Spectra
	Zhou, Yongquan; Yoshida, Koji; Yamaguchi, Toshio; Liu, Hongyan; Fang, Chunhui; Fang, Yan
第一作者	Zhou, Yongquan
	2017-11-30
发表期刊	JOURNAL OF PHYSICAL CHEMISTRY A
ISSN	1089-5639
卷号	121 期号:47 页码:9146-9155
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.
DOI	10.1021/acs.jpca.7b09703
引用统计
文献类型	期刊论文
条目标识符	http://ir.isl.ac.cn/handle/363002/34544
专题	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.

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