SEMIEMPIRICAL STUDY OF COMPOUNDS WITH INTRAMOLECULAR O-H---O HYDROGEN-BONDS .2. FURTHER VERIFICATION OF A MODIFIED MNDO METHOD

In the forerunner of this article, we described a MNDO modification designed for studies of compounds with intramolecular O-H-O hydrogen bonds. Here, we report the further verification of the modification by means of its application to 14 compounds not considered in its development. Comparison of the calculated structural parameters and proton transfer characteristics with available experimental or ab initio results, and with those obtained using MNDO, AM1, MNDO/H, MNDO/M, and PM3, supports the validity of the new modification for prediction of hydrogen bond characteristics. (C) 1994 by John Wiley and Sons, Inc.