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Density functional conformational analysis of 1,2-ethanediol

✍ Scribed by Gábor I. Csonka; Imre G. Csizmadia

Publisher
Elsevier Science
Year
1995
Tongue
English
Weight
558 KB
Volume
243
Category
Article
ISSN
0009-2614

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✦ Synopsis

Generalized gradient approximation density functional theory calculations at BP, B3P, BLYP and B3LYP levels coupled with a series of basis sets of increasing quality are presented for the six gauche conformers of 1,2-ethanediol. The results show that the extent of the correlation effects depends on the functional and that these methods reproduce correctly the consequences of correlation. The neighboring OH group orients the other OH group and this results in a preferred orientation.

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