Evaluation of the intramolecular hydrogen bond enthalpy by means of specialized quantum chemical methods

Abstract

By means of the MNDO/H, I-MNDO, MNDO/HB andMNDO/Mmethods, the values of the enthalpy of intramolecular hydrogen bond (IHB) formation for series of substances have been computed. The applicability of these methods for a semi-quantitative estimation of the IHB enthalpy in compounds with a planar quasicycle has been shown.

Keywords

• intramolecular hydrogen bond
• enthalpy
• quantum chemical evaluation
• organic compounds with a planar quasicycle