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Titolo:
NEAR DOUBLING OF H-H BOND-LENGTH IN THE STRETCHED OSMIUM MOLECULAR-HYDROGEN COMPLEX [OS(NH3)4OAC(ETA-2-H2)]- A THEORETICAL-STUDY( )
Autore:
CRAW JS; BACSKAY GB; HUSH NS;
Indirizzi:
UNIV SYDNEY,DEPT PHYS & THEORET CHEM SYDNEY NSW 2006 AUSTRALIA UNIV SYDNEY,DEPT PHYS & THEORET CHEM SYDNEY NSW 2006 AUSTRALIA UNIV SYDNEY,DEPT BIOCHEM SYDNEY NSW 2006 AUSTRALIA
Titolo Testata:
Inorganic chemistry
fascicolo: 11, volume: 32, anno: 1993,
pagine: 2230 - 2231
SICI:
0020-1669(1993)32:11<2230:NDOHBI>2.0.ZU;2-4
Fonte:
ISI
Lingua:
ENG
Soggetto:
PSEUDOPOTENTIALS; ELEMENTS; H-2;
Tipo documento:
Note
Natura:
Periodico
Settore Disciplinare:
Science Citation Index Expanded
Citazioni:
15
Recensione:
Indirizzi per estratti:
Citazione:
J.S. Craw et al., "NEAR DOUBLING OF H-H BOND-LENGTH IN THE STRETCHED OSMIUM MOLECULAR-HYDROGEN COMPLEX [OS(NH3)4OAC(ETA-2-H2)]- A THEORETICAL-STUDY( )", Inorganic chemistry, 32(11), 1993, pp. 2230-2231

Abstract

Using ab initio quantum chemical methods the structure of the osmium complex [Os(NH3)4OAc-(eta2-H-2)]+ has been studied. The hydrogen is found to bind to the Os in a sideways fashion. The potential energy surface with respect to 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 bot-h the H-H bond length and the stretching force constant. The predicted (MP2) H-H and Os-H distances are 1.39 and1.58 angstrom respectively, and compare favorably with the analogous experimental values of 1.34 +/- 0.0.02 and 1.60 +/- 0.01 angstrom observed for [Os(en2)4OAc(eta2-H-2)]+ (Hasegawa, T.; Koetzle, T. J.; Li, Z.; Parkin, S.; McMullan. R.; Taube. H. 29th International Conference on Coordination Chemistry; Lausanne, Switzerland 1992).

ASDD Area Sistemi Dipartimentali e Documentali, Università di Bologna, Catalogo delle riviste ed altri periodici
Documento generato il 24/11/20 alle ore 22:12:11