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Dimer form of 1,3‐dimethyluracil studied by the AM 1 semiempirical method
Author(s) -
Palafox M. Alcolea,
Iza N.,
Gil M.
Publication year - 1994
Publication title -
international journal of quantum chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.484
H-Index - 105
eISSN - 1097-461X
pISSN - 0020-7608
DOI - 10.1002/qua.560510305
Subject(s) - dimer , intramolecular force , chemistry , monomer , diffraction , computational chemistry , crystallography , stereochemistry , physics , organic chemistry , quantum mechanics , polymer
A study of the dimer form of 1,3‐dimethyluracil was carried out. The optimum geometric parameters in the monomeric and dimeric forms were obtained using the AM 1 semiempirical method. The results were compared with those reported by X‐ray diffraction. The energies in the dimer formation and in the intramolecular CH···O interaction were calculated. Electronic density maps in two and three dimensions were drawn. Several calculated thermodynamic parameters are discussed. © 1994 John Wiley & Sons, Inc.