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Density function theory UB3LYP/6-31+g(d) calculations were performed to study the hydrogen bonds between para -substituted phenols and HF,H_2O,or NH_3. It revealed that many properties of the non-covalent complexes,such as the interaction energies,donor-acceptor distances,bond lengths and vibration frequencies,showed well-defined substituent effects. Therefore,from the substituent effects not only the mechanism of a certain non-covalent interaction can be better understood,but also the interaction energies and structures of a certain non-covalent complex,which otherwise might be very hard or resource-consuming to estimate,can be easily predicted.
Density function theory UB3LYP / 6-31 + g (d) calculations were performed to study the hydrogen bonds between para -substituted phenols and HF, H_2O, or NH_3. It revealed that many properties of the non-covalent complexes, such as the interaction energies, donor-acceptor distances, bond lengths and vibration frequencies, did well only defined mechanism effects. Therefore, from the substituent effects not only the mechanism of a certain non-covalent interaction can be better understood, but also the interaction energies and structures of a certain non-covalent complex, which otherwise might be very hard or resource-consuming to estimate, can be easily predicted.