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Microhydration of BH4-: Dihydrogen Bonds, Structure, Stability, and Raman Spectra
Zhou, Yongquan1; Yoshida, Koji2; Yamaguchi, Toshio2; 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
文章类型Article
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.
WOS标题词Science & Technology ; Physical Sciences
关键词[WOS]AB-INITIO ; HYDROGEN-GENERATION ; SODIUM-BOROHYDRIDE ; MOLECULAR-DYNAMICS ; AQUEOUS-SOLUTIONS ; WATER CLUSTERS ; HYDROLYSIS ; MECHANISM ; ENERGY ; TETRAHYDROBORATE
收录类别SCI
语种英语
WOS研究方向Chemistry ; Physics
WOS类目Chemistry, Physical ; Physics, Atomic, Molecular & Chemical
WOS记录号WOS:000417228800015
引用统计
被引频次:2[WOS]   [WOS记录]     [WOS相关记录]
文献类型期刊论文
条目标识符http://ir.isl.ac.cn/handle/363002/6408
专题青海盐湖研究所知识仓储
盐湖资源与化学实验室
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
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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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