The vibrational spectrum and structure of cis-Rh(NH 3)(CO) 2Cl

The structure and vibrational spectrum of cis-Rh(NH 3)(CO) 2Cl has been computed using DFT/B-LYP with 6-311G ∗∗ for all except the rhodium atom. For this a 6s5p3d basis with an electron core potential was employed. The predicted skeletal structure is in good agreement with reported experimental valu...

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Bibliographic Details
Published in:Vibrational spectroscopy 2001, Vol.25 (1), p.29-39
Main Authors: Steele, Derek, Verhoeven, Paul F.M.
Format: Article
Language:English
Subjects:
DFT/B-LYP
Infrared spectrometry
Predicting vibrational frequencies
Rhodium dicarbonyl
Rhodium(I) carbonyl amine complex
Theoretical methods
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Summary:The structure and vibrational spectrum of cis-Rh(NH 3)(CO) 2Cl has been computed using DFT/B-LYP with 6-311G ∗∗ for all except the rhodium atom. For this a 6s5p3d basis with an electron core potential was employed. The predicted skeletal structure is in good agreement with reported experimental values of similar rhodium(I) compounds. The computed vibrational frequencies agree well with experimental IR data for cis-Rh(NH 3)(CO) 2Cl and its ND 3, 15 NH 3 and 13CO isotopomers. Some of the earlier vibrational assignments are revised and the molecular force field established. The structural agostic effect is discussed and compared to that in other rhodium compounds.
ISSN:0924-2031
1873-3697
DOI:10.1016/S0924-2031(00)00103-X