Understanding Intermolecular and Intramolecular Hydrogen Bonds: Spectroscopic and Computational Approaches

Hydrogen bonds between and within molecules are essential interactions that control how molecules behave in various chemical and biological systems. To better understand the complex nature of hydrogen bonding events, spectroscopic and computational methodologies were integrated in this abstract. Direct probing of the vibrational and electronic fingerprints linked to hydrogen bonds has been made possible by spectroscopic techniques, such as infrared and nuclear magnetic resonance spectroscopy, providing crucial details regarding bond strength, length, and dynamics. Molecular dynamics simulations and advanced computational techniques like density functional theory (DFT) have simultaneously produced a theoretical foundation for comprehending the energetics and geometry of hydrogen bonds. A thorough understanding of hydrogen bonding interactions in a variety of settings, including biomolecular systems, liquids, and solids, has been made possible by the synergistic interaction between experimental data and theoretical discoveries. The combined efforts of spectroscopic and computational research have revealed the relevance of hydrogen bonds in molecular recognition, reaction processes, and material properties, even though difficulties still exist in adequately simulating solvent effects and long-range interactions. This multidisciplinary approach continues to lead to discoveries as technology develops, providing a deeper understanding of hydrogen bonding and its ramifications across other scientific disciplines.