Ab initio studies of electronic structures in cubane-like tetranuclear mixed-metal tungsten clusters - Details

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Abstract：

Using　ab　initio　method　and　natural　bond　analyses,　the　electronic　structures　of　dinuclear　tungsten　cluster　[W2S4(SH2)2]2-　and　the　cubane-like　tetranuclear　mixed-metal　clusters　W2MM′　(SH2)2(PH3)2(M,　M′=Cu,　Ag)　have　been　studied.　It　is　shown　that　the　tungsten　clusters　are　similar　to　the　molybdenum　clusters.　Except　for　the　metal-metal　direct　interactions,　the　metal-metal　bonding　can　be　strengthened　by　the　multi-centered　d-pπ　bondings,　which　exist　among　the　metal　and　bridging　(or　terminal)　sulfur　atoms.　The　nature　of　multi-center　d-pπ　bondings　and　their　effects　on　the　stability　and　reactivities　in　[2　+　1　+　1]　addition　reactions　of　the　clusters　are　discussed.

Keyword：

Density functional; Mechanism of cluster formation; Multi-centered d-pπ bonding; Tungsten sulfur clusters

Community：

[ 1 ] [Li, J.-Q.]Chemistry Department, Fuzhou University, State Key Lab. of Struct. Chemistry, Fuzhou, Fujian 350002, China
[ 2 ] [Zhang, Y.-F.]Chemistry Department, Fuzhou University, State Key Lab. of Struct. Chemistry, Fuzhou, Fujian 350002, China
[ 3 ] [Wu, L.-M.]Chemistry Department, Fuzhou University, State Key Lab. of Struct. Chemistry, Fuzhou, Fujian 350002, China
[ 4 ] [Huang, Z.-X.]Chemistry Department, Fuzhou University, State Key Lab. of Struct. Chemistry, Fuzhou, Fujian 350002, China
[ 5 ] [Zhou, L.-X.]Chemistry Department, Fuzhou University, State Key Lab. of Struct. Chemistry, Fuzhou, Fujian 350002, China
[ 6 ] [Lu, S.-F.]Fujian Institue Res. Struct. Matter, Chinese Academy of Sciences, State Key Lab. of Struct. Chemistry, Fuzhou, Fujian 350002, China

Reprint 's Address：

李俊钱
[Li, J.-Q.]Chemistry Department, Fuzhou University, State Key Lab. of Struct. Chemistry, Fuzhou, Fujian 350002, China

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Source ：

Jiegou Huaxue

ISSN： 0254-5861

CN： 35-1112/TQ

Year： 1997

Issue： 6

Volume： 16

Page： 418-419

5 . 9 0 0

JCR@2023

ESI Discipline： CHEMISTRY;

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