An ab Initio study on the chemical bond and reactivity of molybdenum-sulfur clusters with a Mo2OnS4-n (n = 1-3) core - Details

author：

Zhang, Y. (Zhang, Y..) ^[1] | Wu, L. (Wu, L..) ^[2] | Li, J. (Li, J..) ^[3] | Huang, Z. (Huang, Z..) ^[4] | Zhou, L. (Zhou, L..) ^[5] Unfold

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Abstract：

Using　the　ab　initio　method　and　natural　bond　analysis,　the　reactivity　and　chemical　bond　of　dinuclear　molybdenum　sulfur　clusters　with　Mo2OnS4-n　(n　=　1-3)　core　were　studied.　The　results　show　that　the　Mo-Mo　bonds　in　these　clusters　are　significantly　affected　by　the　delocalization　effects　of　the　multicenter　d-pπ　and　π(Mo-X1)　bonds,　besides　the　direct　interactions　between　Mo　atoms.　The　substitution　reactions　of　the　cluster　core　are　also　discussed,　and　it　is　indicated　that　sulfur　atoms　have　a　preference　for　the　bridging　sites　and　the　oxygen　atoms　tend　to　attach　to　the　terminal　sites.

Keyword：

Ab initio; Metal-metal bond; Molybdenum-sulfur cluster; Nbo method; Reactivities

Community：

[ 1 ] [Zhang, Y.]Department of Chemistry, Fuzhou University, Fuzhou, Fujian 350002, China
[ 2 ] [Zhang, Y.]Stt. Key Lab. Struct. Chem. of China, Fuzhou, Fujian 350002, China
[ 3 ] [Wu, L.]Department of Chemistry, Fuzhou University, Fuzhou, Fujian 350002, China
[ 4 ] [Wu, L.]Stt. Key Lab. Struct. Chem. of China, Fuzhou, Fujian 350002, China
[ 5 ] [Li, J.]Department of Chemistry, Fuzhou University, Fuzhou, Fujian 350002, China
[ 6 ] [Li, J.]Stt. Key Lab. Struct. Chem. of China, Fuzhou, Fujian 350002, China
[ 7 ] [Huang, Z.]Department of Chemistry, Fuzhou University, Fuzhou, Fujian 350002, China
[ 8 ] [Huang, Z.]Stt. Key Lab. Struct. Chem. of China, Fuzhou, Fujian 350002, China
[ 9 ] [Zhou, L.]Department of Chemistry, Fuzhou University, Fuzhou, Fujian 350002, China
[ 10 ] [Zhou, L.]Stt. Key Lab. Struct. Chem. of China, Fuzhou, Fujian 350002, China

Reprint 's Address：

[Li, J.]Department of Chemistry, Fuzhou University, Fuzhou, Fujian 350002, China

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Source ：

Journal of Cluster Science

ISSN： 1040-7278

Year： 1999

Issue： 3

Volume： 10

Page： 459-473

2 . 7 0 0

JCR@2023

Cited Count：

WoS CC Cited Count：

30 Days PV： 3

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