An evaluation of various computational methods for the treatment of organoselenium compounds.
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.
Pearson
Jason K
JK
Department of Chemistry, Dalhousie University, Halifax, Nova Scotia, Canada B3H 4J3.
Ban
Fuqiang
F
Boyd
Russell J
RJ
D003198:Computer Simulation; D008956:Models, Chemical; D015394:Molecular Structure; D016566:Organoselenium Compounds / Q000737:chemistry*; D011789:Quantum Theory
D016566:Organoselenium Compounds