THE SEMIEMPIRICAL QUANTUM-CHEMICAL STUDIES ON THE STRUCTURE AND INTERACTIONS IN DIMERS FORMED BY MOLECULES OF N,N-DIMETHYLFORMAMIDE AND ETHANOL

Authors
ROMANOWSKI SJ KINART CM
Citation
Sj. Romanowski et Cm. Kinart, THE SEMIEMPIRICAL QUANTUM-CHEMICAL STUDIES ON THE STRUCTURE AND INTERACTIONS IN DIMERS FORMED BY MOLECULES OF N,N-DIMETHYLFORMAMIDE AND ETHANOL, Polish Journal of Chemistry, 68(6), 1994, pp. 1253-1259
Citations number
13
Categorie Soggetti
Chemistry
Journal title
Polish Journal of Chemistry → ACNP
ISSN journal
01375083
Volume
68
Issue
6
Year of publication
1994
Pages
1253 - 1259
Database
ISI
SICI code
0137-5083(1994)68:6<1253:TSQSOT>2.0.ZU;2-K
Abstract
The semiempirical quantum chemical method (MOPACK Package) has been us ed in the present work to optimize the geometry, energy and hydrogen b ond lengths of dimers formed by molecules of N,N-dimethylformamide (DM F) and ethanol (EtOH). We have proved that the duster with one hydroge n bond between the -OH group and the carbonyl group represents the mos t preferable energetically structure.