Next Article in Journal
Theoretical Analysis of the Excited State Properties of Wybutine: A Natural Probe for Transfer RNA Dynamics
Previous Article in Journal / Special Issue
QSAR Study of Skin Sensitization Using Local Lymph Node Assay Data
Int. J. Mol. Sci. 2004, 5(2), 67-74; doi:10.3390/i5020067
Article

Scalar Relativistic Study of the Structure of Rhodium Acetate

1,*  and 2
Received: 30 April 2003 / Accepted: 24 July 2003 / Published: 30 January 2004
Download PDF [201 KB, uploaded 19 June 2014]

Abstract

Rhodium acetate, related rhodium carboxylates, and rhodium amide complexes are powerful catalysts for carbene chemistry. They readily promote the decomposition of diazo compounds and transfer the resulting carbene to a variety of substrates. There have been several quantum chemistry studies of these compounds, particularly of the acetate. These have all used non-relativistic methods, and all have shown optimized Rh-Rh bond lengths significantly longer than the experimental value. In this study we have surveyed several scalar relativistic DFT methods using Gaussian, Slater, and numerical basis functions (in DGAUSS, ADF, and DMOL3). Several combinations of exchange-correlation functionals with relativistic and non-relativistic effective core potentials (ECP) were investigated, as were non-relativistic and all electron scalar relativistic methods. The combination of the PW91 exchange and PW91 correlation functional with the Christiansen-Ermler ECP gave the best results: 2.3918 Å compared to the experimental value of 2.3855±0.0005 Å.
Keywords: DFT; relativity; rhodium acetate; structure DFT; relativity; rhodium acetate; structure
This is an open access article distributed under the Creative Commons Attribution License which permits unrestricted use, distribution, and reproduction in any medium, provided the original work is properly cited.

Share & Cite This Article

Further Mendeley | CiteULike
Export to BibTeX |
EndNote
MDPI and ACS Style

Williams, S.D.; Edwards, E.E. Scalar Relativistic Study of the Structure of Rhodium Acetate. Int. J. Mol. Sci. 2004, 5, 67-74.

View more citation formats

Related Articles

Article Metrics

For more information on the journal, click here

Comments

Cited By

[Return to top]
Int. J. Mol. Sci. EISSN 1422-0067 Published by MDPI AG, Basel, Switzerland RSS E-Mail Table of Contents Alert