An Analytical Comparison of the Strengths of Hydrogen Bonding Among Water, Ammonia, and Hydrogen Fluoride Molecules Was Conducted

چکیده

Abstract

Hydrogen bonding, although relatively weak compared to covalent bonds, represents a significant intermolecular interaction of considerable interest to chemists. This phenomenon occurs when a hydrogen atom covalently bonded to a highly electronegative atom such as fluorine, oxygen, or nitrogen is electrostatically attracted towards another electronegative atom, resulting in hydrogen bonding. Such interactions are essential for maintaining the structural integrity and biological functions of macromolecules, including DNA and proteins, as well as playing a critical role in various chemical processes. The present study aims to elucidate the characteristics of hydrogen bonding among water, ammonia, and hydrogen fluoride molecules, with a focus on quantifying the bond strengths. Utilizing computational methods, specifically quantum calculations performed via the ORCA software, the study reveals that the hydrogen bond energy for hydrogen fluoride is 11.38 kJ/mol. This value surpasses those observed for hydrogen bonds between water and ammonia molecules, attributable to the pronounced electronegativity of fluorine, which facilitates the formation of stronger hydrogen bonds relative to the other molecules examined.

Keywords: Electronegativity, hydrogen bond, quantum calculations, and electrostatic energy model.