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- W1986243130 abstract "L'étude ab initio des complexes par liaison hydrogène tenant compte de l'effet de substituant sur la molécule donneur de proton est effectuée en base double 4–31G grâce au programme GAUSSIAN-70. Les résultats obtenus ne diffèrent pas sensiblement de ceux des complexes entre hydrures. Les potentiels électrostatiques autour des différentes molécules partenaires peuvent être considérés comme indices statiques de complexation, aptes à rationaliser la tendance relative des molécules à fonctionner comme donneur ou comme accepteur de proton ou d'électrons. Les variations observées pour les distances intermoléculaires pourraient être à la base d'un modèle susceptible ďatteindre les électronégativités de groupe. Ab initio study of hydrogen bonded complexes including the effect of proton donor substitution has been carried out at the 4-31G basis set level with the GAUSSIAN-70 computer program. The results vary little over the range of substituents. The molecular electrostatic potentials can be considered as useful static indices of complexation allowing us to determine the relative tendance of molecules to act as proton (electrons) donor or acceptor. The observed variation of the intermolecular distances should be the base of a model for calculating the group electronegativities." @default.
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- W1986243130 date "2010-09-01" @default.
- W1986243130 modified "2023-09-24" @default.
- W1986243130 title "Contribution À L'étude Theorique de la Liaison Hydrogène VIII. les Complexes HF…HOR (R = H, CH3, NH2, F)" @default.
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- W1986243130 doi "https://doi.org/10.1002/bscb.19790881001" @default.
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