HYDROGEN-BONDED COMPLEXES OF PYRITHIONE WITH FORMIC ACID AND WATER: PREDICTED STRUCTURES AND ROTATIONAL SPECTRA

Abstract

This study presents predicted structures and rotational spectra for the most stable complexes formed between pyrithione and both formic acid (pyrithione-formic acid) and water (pyrithione-water). These predictions form the basis for ongoing experimental efforts using microwave spectroscopy to detect rotational transitions of the complexes in the gas phase. Of the dimers formed between pyrithione and either formic acid or water, a combination of both hydrogen bonding and dipole-dipole interactions is expected to induce the greatest stability and tightest binding. The most stable pyrithione-formic acid complex reached an energy of -911.705 Hartrees relative to monomers, with a binding energy of -6292.13 cm-1. Similarly, the lowest energy pyrithione-water complex showed an energy of -798.313 Hartrees and a binding energy of -4029.20 cm-1. Pyrithione serves as a possible analog for the pyrimidine groups found in nucleobases, providing insight into hydrogen-bond interactions between DNA and small organic molecules. While this work primarily focuses on computational modeling and calculations, future studies will delve further into experimental testing of these complexes.