The role of C-H center dot center dot center dot O interactions in the solid and liquid-phase structures of methyltrioxo rhenium

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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.

keywords

MAIN-GROUP ELEMENTS; AB-INITIO CALCULATIONS; HYDROGEN-BONDS; TRANSITION-METALS; MULTIPLE BONDS; VIBRATIONAL SPECTROSCOPY; NMR; ORGANORHENIUM(VII); COMPLEXES; DIMERS

subject category

Chemistry

authors

Vaz, PD; Ribeiro-Claro, PJA

our authors

foto Paulo Ribeiro-Claro

Paulo Ribeiro-Claro

Associate Professor with Aggregation

Groups

G6 - Virtual Materials and Artificial Intelligence

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Publication Details

type
Journal Article
year
2005
journal
EUROPEAN JOURNAL OF INORGANIC CHEMISTRY
publisher
WILEY-V C H VERLAG GMBH
issn
1434-1948
issue
10
web of science article identifier
WOS:000229457900003

Journal Metrics (JCR 2019)

Journal Impact Factor
2.529
Journal Impact Factor (5 yrs)
2.284
category normalized journal percentile
65.556

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