|
authors |
Vaz, PD; Ribeiro-Claro, PJA |
|
nationality |
International |
|
journal |
EUROPEAN JOURNAL OF INORGANIC CHEMISTRY |
|
author keywords |
rhenium; C-H center dot center dot center dot O hydrogen bonds; ab initio calculations; Raman spectroscopy; inelastic neutron scattering |
|
keywords |
MAIN-GROUP ELEMENTS; AB-INITIO CALCULATIONS; HYDROGEN-BONDS; TRANSITION-METALS; MULTIPLE BONDS; VIBRATIONAL SPECTROSCOPY; NMR; ORGANORHENIUM(VII); COMPLEXES; DIMERS |
|
abstract |
The importance of C-H center dot center dot center dot O hydrogen bonds involving the less common Re=O acceptor group in the small organometallic methyltrioxorhenium (MTO) is studied by combined vibrational spectroscopy and ab initio calculations. The observed vibrational spectrum is well described by the calculated spectrum of a C-H center dot center dot center dot O bonded dimer, which accounts for the symmetry decrease and the intermolecular interactions in the solid. Spectral evidence indicates both C-H center dot center dot center dot O and C-H center dot center dot center dot O hydrogen bonds are formed in the MTO/methanol solutions. The Re=O stretching mode is sensitive to hydrogen bonding, but the major effects of intermolecular association are observed in the PC-H and vC-H modes of MTO. Ab initio calculations for the MTO/methanol system predict the coexistence of both the Lewis adduct and the hydrogen-bonded complex, with an energy difference of ca. 1.2 kJ(.)mol(-1). (c) Wiley-VCH Verlag GmbH & Co. |
|
publisher |
WILEY-V C H VERLAG GMBH |
|
issn |
1434-1948 |
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year published |
2005 |
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issue |
10 |
|
beginning page |
1836 |
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ending page |
1840 |
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web of science category |
Chemistry, Inorganic & Nuclear |
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subject category |
Chemistry |
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unique article identifier |
WOS:000229457900003
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