Complexes with hydrogen bonds by the MNDO/M method

Abstract

The results obtained show that the modified variant of the MNDO method developed in the present work makes it possible to obtain sufficiently reliable and accurate values of the energies of H bonds in neutral and charged complexes and provides perfectly satisfactory estimates of the geometric parameters of H bonds and the activation energies of proton-transfer reactions. Taking into account that MNDO calculations require relatively small expenditures of computer time (approximately 1000 times less than do nonempirical calculations in the 4-31G basis), the MNDO/M method can be used to study chemical reactions in aqueous solutions in the framework of a supermolecular approach, as well as to simulate fairly complicated biochemical processes, for example, the reactions in the active site of an enzyme. Show more