Importance of electronic and steric effects on proton tunneling dynamics of 2-substituted Malonaldehyde: A computational approach

Abstract

This study explores how the electronic and steric effects of various substituents influence the proton tunneling dynamics of isolated malonaldehyde. By employing computational methods, we analyze the shape of the potential barrier, the electronic structure of the transition state, the vibrational spectrum, and the energy splitting of the hydroxyl vibrational level based on the substituent's characteristics. Additionally, we investigate the rates of proton tunneling at room temperature. Although this methodological approach is developed for free molecules, it can also be applied to study and design hydrogen-based molecular crystals for optical and electronic applications.