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 conformational behavior of biphenyl-like compounds constituted by benzene and/or azabenzenes has been investigated at the STO-3G Hartree-Fock level. Although the STO-3G basis set probably overstimates conjugative attraction, it seems able to provide reliable general trends. In this connection the analysis of over 30 molecules shows that compounds with the same ortho substituents (including nitrogen lone pairs) have very similar conformational behavior, irrespective of their composition. Furthermore, the comparison of different isomers shows that repulsive interactions decrease in the order hydrogen-hydrogen 〉 lone pair - lone pair 〉 hydrogen lone pair. Conjugative, electrostatic, and steric interactions have also been expressed by well known semiempirical functions, thus allowing a better analysis of the overall torsional potential.
Additional Material:
2 Ill.
Type of Medium:
Electronic Resource
URL:
http://dx.doi.org/10.1002/qua.560290326
