Skip to main content
Article
Ternary Group VIII Hydrides: Ligand Field and Cation Orbital Effects in their Electronic Structures
Inorganic Chemistry
  • Gordon J. Miller, Iowa State University
  • Haibin Deng, Cornell University
  • Roald Hoffman, Cornell University
Document Type
Article
Publication Version
Published Version
Publication Date
1-1-1994
DOI
10.1021/ic00085a020
Abstract

The electronic structure and bonding of some recently discovered ternary hydrides with group VI11 metals are evaluated using tight-binding extended Hiickel band structure calculations. Various computational tools that include charge iteration of the transition metal orbital parameters, Mulliken population analyses, and second moment scaling methods were utilized to examine the bonding in Mg2RuH4 and MgpRuH3. Our results indicate that the unusual sawhorse geometry of the d8 RuH4 fragment in MgzRuH4 is preferred over a square planar configuration due to zeroth-order ligand field effects, oxidation state at the transition metal, and metal-metal bonding between adjacent fragments. In the extraordinary structure of Mg3RuH3, Mg valence orbitals are actively involved in chemical bonding and contribute to the stability of the unusual electron count at Ru.

Comments

Reprinted (adapted) with permission from Inorg. Chem., 1994, 33 (7), pp 1330–1339. Copyright 1994 American Chemical Society.

Copyright Owner
American Chemical Society
Language
en
File Format
application/pdf
Citation Information
Gordon J. Miller, Haibin Deng and Roald Hoffman. "Ternary Group VIII Hydrides: Ligand Field and Cation Orbital Effects in their Electronic Structures" Inorganic Chemistry Vol. 33 Iss. 7 (1994) p. 1330 - 1339
Available at: http://works.bepress.com/gordon-miller/102/