DIMER FORM OF 1,3-DIMETHYLURACIL STUDIED BY THE AM1 SEMIEMPIRICAL METHOD

Authors
PALAFOX MA IZA N GIL M
Citation
Ma. Palafox et al., DIMER FORM OF 1,3-DIMETHYLURACIL STUDIED BY THE AM1 SEMIEMPIRICAL METHOD, International journal of quantum chemistry, 51(3), 1994, pp. 141-159
Citations number
30
Categorie Soggetti
Chemistry Physical
Journal title
International journal of quantum chemistry → ACNP
ISSN journal
00207608
Volume
51
Issue
3
Year of publication
1994
Pages
141 - 159
Database
ISI
SICI code
0020-7608(1994)51:3<141:DFO1SB>2.0.ZU;2-M
Abstract
A study of the dimer form of 1,3-dimethyluracil was carried out. The o ptimum geometric parameters in the monomeric and dimeric forms were ob tained using the AM1 semiempirical method. The results were compared w ith those reported by X-ray diffraction. The energies in the dimer for mation and in the intramolecular C - H...O interaction were calculated . Electronic density maps in two and three dimensions were drawn. Seve ral calculated thermodynamic parameters are discussed. (C) 1994 John W iley & Sons, Inc.