Výsledky vyhledávání - "Chongjuan Xu"

Theoretical study on the substitution reactions of fluorosilylenoid H2SiLiF with SiH3XH n−1 (X = F, Cl, Br, O, N; n = 1, 1, 1, 2, 3)

Autor: Yuhua Qi, Ma Jing, Bing Geng, Maoxia He, Chongjuan Xu

Publikováno v: Structural Chemistry. 25:1147-1152

The substitution reactions of H2SiLiF (A) with SiH3XH n−1 (X = F, Cl, Br, O, N; n = 1, 1, 1, 2, 3) have been studied using DFT and ab initio methods. The results indicate that the substitution reactions of A with SiH3XH n−1 proceed via two reacti

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_________::9a5f7686a2febf738fc9b4f37970e5c7
https://doi.org/10.1007/s11224-013-0389-8

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Formation of the Si-B bond: insertion reactions of silylenes into B-X(X = F, Cl, Br, O, and N) bonds

Autor: Chongjuan Xu, Bing Geng, Zhonghe Chen

Publikováno v: Journal of Molecular Modeling. 22

The insertion reactions of the silylene H2Si with H2BXHn-1 (X = F, Cl, Br, O, N; n = 1, 1, 1, 2, 3) have been studied by DFT and MP2 methods. The calculations show that the insertions occur in a concerted manner, forming H2Si(BH2)(XHn-1). The essence

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::a1dc3cd3d4ada5c723e11dcaf3b36d6d
https://doi.org/10.1007/s00894-016-3006-0

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Theoretical study on the substitution reactions of the germylenoid H2GeLiF with SiH3X (X = F, Cl, Br)

Autor: Yuhua Qi, Chongjuan Xu, Gongxiao Zhang

Publikováno v: Journal of molecular modeling. 22(6)

The substitution reactions of H2GeLiF (G) with SiH3X (X = F, Cl, Br) were investigated using calculations performed at the QCISD/6-311++G (d, p)//B3LYP/6-311+G (d, p) level of theory. The results led to the following conclusions. (i) The substitution

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::dc311331880a926fcb9a8d1246445905
https://pubmed.ncbi.nlm.nih.gov/27179805

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The structures and stability of silylenoids RBrSiLi2 (R=CH3, C(SiH3)3)

Autor: Maoxia He, Yuhua Qi, Bing Geng, Chongjuan Xu

Publikováno v: Journal of Molecular Modeling. 20

The structures and stabilities of RBrSiLi2 (R=CH3, C(SiH3)3) have been studied using ab initio and DFT methods. CH3BrSiLi2 and C(SiH3)3BrSiLi2 have three possible structures, the p-complex, the plain, and the folded structures. The plain and the fold

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::90937589dd57950bb192a435fb3d0c3c
https://doi.org/10.1007/s00894-014-2462-7

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Computational investigations on the electronic and structural properties of the unsaturated silylenoid HP=SiLiF

Autor: Yuhua Qi, Ma Jing, Maoxia He, Chongjuan Xu, Bing Geng

Publikováno v: Journal of Molecular Modeling. 20

The structures of unsaturated silylenoid HP=SiLiF were studied by density functional theory at the B3LYP/6-311+G(d,P) level. Four equilibrium structures, the three-membered ring (1), the four-membered ring (2), the “classical” silane (3), and the

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::4bc453da77a53170bd0b7f5fb3f36f8a
https://doi.org/10.1007/s00894-014-2213-9

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