An evaluation of various computational methods for the treatment of organoselenium compounds

Jason K Pearson; Fuqiang Ban; Russell J Boyd

doi:10.1021/jp054185d

An evaluation of various computational methods for the treatment of organoselenium compounds

J Phys Chem A. 2005 Nov 17;109(45):10373-9. doi: 10.1021/jp054185d.

Authors

Jason K Pearson¹, Fuqiang Ban, Russell J Boyd

Affiliation

¹ Department of Chemistry, Dalhousie University, Halifax, Nova Scotia, Canada B3H 4J3.

PMID: 16833333
DOI: 10.1021/jp054185d

Abstract

A reliable computational method for the prediction of organoselenium geometries and bond dissociation energies (BDEs) has been determined on the basis of the performance of density functional theory (DFT: B3LYP and B3PW91) and ab initio molecular orbital procedures (Hartree-Fock (HF)) in conjunction with various Pople basis sets including (but not limited to) the 6-31G(d), 6-31G(d,p), 6-311G(d), 6-311G(d,p), 6-311G(2df,p), and 6-311G(3df,3pd) sets. Predicted geometries and BDEs are compared with available experimental data and quadratic configuration interaction including single and double substitutions (QCISD) results. The B3PW91/6-311G(2df,p) level of theory is recommended for the prediction of the geometries and energetics of organoselenium compounds.

Publication types

Research Support, Non-U.S. Gov't

MeSH terms

Computer Simulation*
Models, Chemical*
Molecular Structure
Organoselenium Compounds / chemistry*
Quantum Theory*

Substances

Organoselenium Compounds