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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
Source PublicationJOURNAL OF PHYSICAL CHEMISTRY A
Volume121Issue:47Pages:9146-9155
SubtypeArticle
AbstractHydridic-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 HeadingsScience & Technology ; Physical Sciences
WOS KeywordAB-INITIO ; HYDROGEN-GENERATION ; SODIUM-BOROHYDRIDE ; MOLECULAR-DYNAMICS ; AQUEOUS-SOLUTIONS ; WATER CLUSTERS ; HYDROLYSIS ; MECHANISM ; ENERGY ; TETRAHYDROBORATE
Indexed BySCI
Language英语
WOS Research AreaChemistry ; Physics
WOS SubjectChemistry, Physical ; Physics, Atomic, Molecular & Chemical
WOS IDWOS:000417228800015
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Document Type期刊论文
Identifierhttp://ir.isl.ac.cn/handle/363002/6408
Collection青海盐湖研究所知识仓储
盐湖资源与化学实验室
Affiliation1.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
Recommended Citation
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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