The thermochemistry of M(CO)6−xLx (M = Cr, Mo, W; L = piperidine, pyridine, pyrazine, pyrazole, thiazole; x = 1, 2, 3)
✍ Scribed by H. Daamen; H. van der Poel; D.J. Stufkens; A. Oskam
- Publisher
- Elsevier Science
- Year
- 1979
- Tongue
- English
- Weight
- 873 KB
- Volume
- 34
- Category
- Article
- ISSN
- 0040-6031
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Quantum mechanical ab initio calculations at the MP2 and CCSD(T) level of theory have been used to investigate the geometries and bond energies of the complexes M(CO) 6±x (H 2 ) x (M = Cr, Mo, W; x = 1, 2, 3). The theoretically predicted M(CO) 5 ±(H 2 ) bond dissociation energies are in excellent ag
## Abstract The high molecular symmetry (__C__~4ν~) and single crystal structure (P~1,~, __Z__ = 2) of the title compounds permit an analysis of their vibrational spectra in the 2000 cm^−1^ region in terms of modal behaviour. This analysis is confirmed by spectral measurements on mixed crystals.