Campus Units

Chemistry

Document Type

Article

Publication Version

Published Version

Publication Date

1994

Journal or Book Title

Inorganic Chemistry

Volume

33

Issue

7

First Page

1330

Last Page

1339

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

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