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:
The molecule-in-molecule method of computation has been applied in a SCF study of the electronic absorption spectra of 2- and 3-phenylfurans and 2,2′- and 3,3′-bifurans. The computed values for the transition energies and band intensities differ for the different isomers and help one to assign the preferred conformer of the studied molecules. Computations were performed on planar as well as nonplanar conformers. The calculated parameters as well as the interaction energy suggest all-planar configuration for the studied molecules. A model potential for the sigma framework for the ortho-hydrogens is considered. The calculated steric repulsion energy is negligible compared to the π delocalization. The height of the rotational barrier was larger for 2-phenylfuran than for 3-phenylfuran, and larger for 2,2′-bifuran than for 3,3′-bifuran. This result is in accord with predictions based on the extent of “π” conjugation in these molecules.
Additional Material:
4 Ill.
Type of Medium:
Electronic Resource
URL:
http://dx.doi.org/10.1002/qua.560190303
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