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
- Univ. of Sydney (Australia)
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 +].
- OSTI ID:
- 5866504
- Journal Information:
- Inorganic Chemistry; (United States), Vol. 32:11; ISSN 0020-1669
- Country of Publication:
- United States
- Language:
- English
Similar Records
Cluster synthesis. 33. New platinum-osmium carbonyl cluster complexes from Pt sub 2 Os sub 5 (CO) sub 17 (. mu. -H) sub 6 : Synthesis and characterization of PtOs sub 5 (CO) sub 15 (. mu. sub 3 -S)(. mu. -H) sub 6 , PtOs sub 5 (CO) sub 18 (. mu. -H) sub 4 , and PtOs sub 4 (CO) sub 15 (. mu. -H) sub 2
Clusters containing carbene ligands. 3. The transformations of a (dimethylamino)methyl ligand in a triosmium cluster. The synthesis and structural characterizations of Os/sub 3/(CO)/sub 10/(. mu. -eta/sup 2/-H/sub 2/CNMe/sub 2/)(. mu. -H), Os/sub 3/(CO)/sub 9/(. mu. /sub 3/-eta/sup 2/-C(H)NMe/sub 2/)(. mu. -H)/sub 2/, and Os/sub 3/(CO)/sub 10/(. mu. -CNMe/sub 2/)(. mu. -H)
Related Subjects
ORGANIC
PHYSICAL AND ANALYTICAL CHEMISTRY
HYDROGEN
BOND LENGTHS
OSMIUM COMPLEXES
MOLECULAR STRUCTURE
ACETATES
AMMONIA
ELECTRON CORRELATION
MATHEMATICAL MODELS
POTENTIAL ENERGY
CARBOXYLIC ACID SALTS
COMPLEXES
CORRELATIONS
DIMENSIONS
ELEMENTS
ENERGY
HYDRIDES
HYDROGEN COMPOUNDS
LENGTH
NITROGEN COMPOUNDS
NITROGEN HYDRIDES
NONMETALS
TRANSITION ELEMENT COMPLEXES
400201* - Chemical & Physicochemical Properties