ISSN:
0020-7608
Keywords:
Computational Chemistry and Molecular Modeling
;
Atomic, Molecular and Optical Physics
Source:
Wiley InterScience Backfile Collection 1832-2000
Topics:
Chemistry and Pharmacology
Notes:
Ab initio unrestricted Hartree-Fock (UHF), unrestricted second-order Møller-Plesset (UMP2) perturbation, unrestricted coupled cluster (UCCD), and unrestricted quadratic configuration interaction (UQCISD) calculations have been performed on the organic radicals CH3, CH3CH2, CH2CHCH2, CH3CHCOO-, HCOCHCOH, CH3COCHCOH, CH3COCHCOCH3, and CH3COC(CH3)COCH3, using double-zeta and split-valence-plus-polarization basis sets. These radicals are derived from common organic ligands and have been observed in recent experimental work on tris(β-ketoenolato)cobalt(III) complexes. Their geometry has been optimized at the UHF level using the two mentioned basis sets. From these calcuations, values for the isotropic hyperfine coupling constants at the hydrogen atoms are predicted and compared with the experimental results. The usefulness of semiempirical extrapolations based on limited basis sets and treatment of electron correlation effects is carefully analyzed in the examples considered. © 1994 John Wiley & Sons, Inc.
Additional Material:
3 Tab.
Type of Medium:
Electronic Resource
URL:
http://dx.doi.org/10.1002/qua.560520110
