Reference : Energy Analysis on Small to Medium Sized H-Bonded Complexes
Scientific journals : Article
Physical, chemical, mathematical & earth Sciences : Chemistry
Energy Analysis on Small to Medium Sized H-Bonded Complexes
Dive, Georges [Université de Liège - ULg > > Centre d'ingénierie des protéines >]
Dehareng, Dominique mailto [Université de Liège - ULg > > Centre d'ingénierie des protéines >]
Ghuysen, Jean-Marie [Université de Liège - ULg > > Centre d'ingénierie des protéines >]
Theoretica Chimica Acta
[en] H-Bonded Complexes ; Basis Set Influence ; Mini-1 New Calibration ; Guanine-Cytosine ; Energy Decomposition ; AM1-AB-Initio Geometry Optimization
[en] Dimers (water-methanol, guanine-cytosine) as well as trimers (methanol-water-imidazole, formamide-methylformate-formamide), are studied as H-bonded complexes of increasing complexity. All the investigated conformations have been fully optimized. In particular, it is the first time that all the intra- and intermolecular parameters of the guanine-cytosine complex are left variable. In minimal basis sets, the planar conformation has been found to be a first-order critical point. The minimal basis set MINI-1 has been adapted to provide nearly planar amides. The stability of the complexes is accounted for by four energy components of the same order: the first-order term (electrostatic + exchange), the polarization, the charge transfer and the correlation terms. In the case of the studied trimers, the energy components, apart from the electrostatic one, have been found to be nearly additive.
Centre d'ingénierie des protéines - CIP
Fonds de la Recherche Scientifique Médicale - FRSM ; Fonds de la Recherche Scientifique (Communauté française de Belgique) - F.R.S.-FNRS ; Politique Scientifique Fédérale (Belgique) = Belgian Federal Science Policy ; Région wallonne : Direction générale des Technologies, de la Recherche et de l'Energie - DGTRE
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