✦ LIBER ✦

The calculations of small molecular conformation energy differences by density functional method

✍ Scribed by I.A. Topol; S.K. Burt

Publisher: Elsevier Science
Year: 1993
Tongue: English
Weight: 490 KB
Volume: 204
Category: Article
ISSN: 0009-2614
DOI: 10.1016/0009-2614(93)89213-2

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✦ Synopsis

The differences in the conformational energies for the gauche (G) and trans (T) conformers of 1,2-difluoroethane and for myo-and scyllo-conformer of inositol have been calculated by local density functional method (LDF approximation) with ge ometry optimization using different sets of calculation parameters. It is shown that in contrast to Hartree-Fock methods, density functional calculations reproduce the correct sign and value of the gauche effect for 1,2difluoroethane and energy ditTerence for both conformers of inositol. The results of normal vibrational analysis for 1.2dlfluorMbane showed that harmonic frequencies calculated in LDF approximation agree with experimental data with&e accuracy typical for scaled large basis set Hartree-Fock calculations.

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