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

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	Microhydration of BH4-: Dihydrogen Bonds, Structure, Stability, and Raman Spectra
	Zhou, Yongquan1 ; Yoshida, Koji 2; Yamaguchi, Toshio 2; Liu, Hongyan1 ; Fang, Chunhui1 ; Fang, Yan1
	2017-11-30
发表期刊	JOURNAL OF PHYSICAL CHEMISTRY A
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.
语种	英语
引用统计
文献类型	期刊论文
条目标识符	http://ir.isl.ac.cn/handle/363002/6408
专题	盐湖资源与化学实验室中国科学院青海盐湖研究所
作者单位	1.Chinese Acad Sci, Qinghai Inst Salt Lakes, Key Lab Salt Lake Resources Chem Qinghai Prov, Xining 810008, Qinghai, Peoples R China 2.Fukuoka Univ, Fac Sci, Dept Chem, 8-19-1 Nanakuma, Fukuoka 8140180, Japan
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.