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Molecular orbital treatment of phenylfurans and bifurans
Author(s) -
AbuEittah Rafie,
Hilal Rifaat,
Hamed Maher M.
Publication year - 1981
Publication title -
international journal of quantum chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.484
H-Index - 105
eISSN - 1097-461X
pISSN - 0020-7608
DOI - 10.1002/qua.560190303
Subject(s) - conformational isomerism , delocalized electron , steric effects , molecule , planar , chemistry , computational chemistry , molecular orbital , computation , spectral line , potential energy , molecular physics , atomic physics , physics , stereochemistry , quantum mechanics , computer graphics (images) , organic chemistry , algorithm , computer science
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.