NDLI: Correlation between structure and spectral characteristics of rhodium(I) chelate dicarbonyl complexes and their electron

Content Provider	Springer Nature Link
Author	Shor, E. A. Shor, A. M. Nasluzov, V. A. Rubaylo, A. I.
Copyright Year	2005
Abstract	Theoretical Hartree-Fock, MP2 and density functional (SVWN, BLYP, B3LYP) computations have been first made to calculate the equilibrium geometry and vibration frequencies of CO rhodium(I) chelate dicarbonyl complexes with monocharged bidentate ligands like β-diketonate R$_{1}$COCHCOR$_{2}$, iminoketonate R$_{1}$COCHC(NH)R$_{2}$, and β-diiminate R$_{1}$C(NH)CHC(NH)R$_{2}$ with substituents at carbon atoms R$_{1}$, R$_{2}$ = H, CH$_{3}$, CF$_{3}$. Consideration of electron correlation was shown to be especially important for the reasonable representation of bond distances with metal atom and CO vibration frequencies. The MP2 computation of exchange-correlation effects, as compared to density functional technique, results in a better description of frequency difference of symmetrical and asymmetrical modes of CO vibrations: inaccuracy in Δν(CO) description recedes from 12–16 cm$^{−1}$ to 4 cm$^{−1}$. The dependence between electron density distribution in complexes and spectral characteristics of terminal carbonyl groups was traced. Alteration of CO vibration frequencies was interpreted in terms of electron density shift from occupied d-orbitals of the metal to π-orbitals of carbonyl groups. Population of CO π -orbitals increases and CO vibration frequencies decrease on lessening of the electronegativity of donor atoms of a chelate ligand when passing on from oxygen to nitrogen and further among the substituents R CF$_{3}$>H>CH$_{3}$.
Starting Page	220
Ending Page	229
Page Count	10
File Format	PDF
ISSN	00224766
Journal	Journal of Structural Chemistry
Volume Number	46
Issue Number	2
e-ISSN	15738779
Language	English
Publisher	Kluwer Academic Publishers-Consultants Bureau
Publisher Date	2005-01-01
Publisher Place	New York
Access Restriction	One Nation One Subscription (ONOS)
Subject Keyword	quantum chemistry rhodium complexes carbonyl complexes chelate complexes vibration frequencies electron structure Inorganic Chemistry Physical Chemistry Atoms, Molecules, Clusters and Plasmas Atomic and Molecular Structure and Spectra Solid State Physics and Spectroscopy
Content Type	Text
Resource Type	Article
Subject	Materials Chemistry Physical and Theoretical Chemistry Inorganic Chemistry

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