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Titolo:
H-D SPIN-SPIN COUPLING IN STRETCHED MOLECULAR-HYDROGEN COMPLEXES OF OSMIUM(II) - DENSITY-FUNCTIONAL STUDIES OF J(HD)
Autore:
BACSKAY GB; BYTHEWAY I; HUSH NS;
Indirizzi:
UNIV SYDNEY,SCH CHEM SYDNEY NSW 2006 AUSTRALIA UNIV SYDNEY,SCH CHEM SYDNEY NSW 2006 AUSTRALIA UNIV SYDNEY,DEPT BIOCHEM SYDNEY NSW 2006 AUSTRALIA
Titolo Testata:
Journal of the American Chemical Society
fascicolo: 15, volume: 118, anno: 1996,
pagine: 3753 - 3756
SICI:
0002-7863(1996)118:15<3753:HSCISM>2.0.ZU;2-J
Fonte:
ISI
Lingua:
ENG
Soggetto:
CHEMICAL-PROPERTIES; ETA-2-DIHYDROGEN; PSEUDOPOTENTIALS; CONSTANTS; HYDRIDES; ELEMENTS; EXCHANGE;
Tipo documento:
Article
Natura:
Periodico
Settore Disciplinare:
Science Citation Index Expanded
Citazioni:
32
Recensione:
Indirizzi per estratti:
Citazione:
G.B. Bacskay et al., "H-D SPIN-SPIN COUPLING IN STRETCHED MOLECULAR-HYDROGEN COMPLEXES OF OSMIUM(II) - DENSITY-FUNCTIONAL STUDIES OF J(HD)", Journal of the American Chemical Society, 118(15), 1996, pp. 3753-3756

Abstract

Using density functional techniques the H-D spin-spin coupling constant J(HD) has been calculated for a range of osmium(II)-dihydrogen complexes [Os(NH3)(4)L'(eta(2)-H-2)]((z+2)+)) in which properties of the H-H bond are modulated by variation of the trans ligand L(z) (L(z) = (CH3)(2)CO, H2O, CH3COO-, Cl-, H- C5H5N, CH3CN, NH3, NH2OH, aad CN-). The results of the calculations are compared with the available experimental values. A high degree of correlation between the calculated J(HD), H-H bond length r(HH), and Os-Ha interaction energy is demonstrated. Consistent with the experimentally established trends in a wide variety of complexes, J(HD) varies inversely with r(HH). This behavior, opposite to that in free HD, is explained in terms of the metal-dihydrogen bonding mechanism.

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Documento generato il 24/11/20 alle ore 22:24:05