Near doubling of H-H bond length in the [open quotes]stretched[close quotes] osmium molecular hydrogen complex [Os(NH[sub 3])[sub 4]OAc([eta][sup 2]-H[sub 2])][sup +]: A theoretical study

Using ab initio quantum chemical methods the structure of the osmium complex [Os(NH[sub 3])[sub 4]OAc-([eta][sup 2]-H[sub 2])][sup +] has been studied. The hydrogen is found to bind to the Os in a sideways fashion. The ptoential energy surface with respect ot the H-H stretch is predicted to be extre...

Full description

Saved in:
Bibliographic Details
Published in:Inorganic chemistry 1993-05, Vol.32:11
Main Authors: Craw, J.S., Bacskay, G.B., Hush, N.S.
Format: Article
Language:English
Subjects:
400201 - Chemical & Physicochemical Properties
ACETATES
AMMONIA
BOND LENGTHS
CARBOXYLIC ACID SALTS
COMPLEXES
CORRELATIONS
DIMENSIONS
ELECTRON CORRELATION
ELEMENTS
ENERGY
HYDRIDES
HYDROGEN
HYDROGEN COMPOUNDS
INORGANIC, ORGANIC, PHYSICAL AND ANALYTICAL CHEMISTRY
LENGTH
MATHEMATICAL MODELS
MOLECULAR STRUCTURE
NITROGEN COMPOUNDS
NITROGEN HYDRIDES
NONMETALS
OSMIUM COMPLEXES
POTENTIAL ENERGY
TRANSITION ELEMENT COMPLEXES
Online Access:Get full text
Tags: Add Tag
No Tags, Be the first to tag this record!
Description
Summary:Using ab initio quantum chemical methods the structure of the osmium complex [Os(NH[sub 3])[sub 4]OAc-([eta][sup 2]-H[sub 2])][sup +] has been studied. The hydrogen is found to bind to the Os in a sideways fashion. The ptoential energy surface with respect ot the H-H stretch is predicted to be extremely shallow; thus, electron correlation accounted for at the MP2 level of theory has a large effect on both the H-H bond length and the stretching force constant. The predicted (MP2) H-H and Os-H distances are 1.39 and 1.58 [angstrom] respectively, and compare favorably with the analogous experimental values of 1.34 [plus minus] 0.02 and 1.60 [plus minus] 0.01 [angstrom] observed for [Os(en[sub 2])[sub 4]OAc([eta][sup 2]-H[sub 2])][sub +].
ISSN:0020-1669
1520-510X
DOI:10.1021/ic00063a003