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Computation of Atmospheric Concentrations of Molecular Clusters from ab initio Thermochemistry

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Published on: April 8, 2020

Exploring the Non-Covalent Bonding in Water Clusters.

Luis E Seijas¹, Cesar H Zambrano², Rafael Almeida³

¹Grupo de Química Computacional y Teórica (QCT-UR), Escuela de Ingeniería Ciencia y Tecnología (EICT), Universidad del Rosario, Bogotá 111221, Colombia.

International Journal of Molecular Sciences

|March 29, 2023

Summary

Quantum theory of atoms in molecules and source function analysis reveal diverse hydrogen bonding in water clusters. Molecular arrangement dictates the strength and localization of these crucial O-H⋯O interactions.

Keywords:

QTAIM hydrogen bonds non-covalent interactions source function

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Published on: February 15, 2016

Area of Science:

Physical Chemistry
Computational Chemistry
Materials Science

Background:

Water clusters exhibit complex hydrogen bonding (HB) networks.
Understanding the nature of these interactions is key to various chemical and physical processes.

Purpose of the Study:

To investigate the non-covalent bonding in water clusters using advanced computational methods.
To characterize the diversity of O-H⋯O hydrogen bonds and their properties.

Main Methods:

Quantum Theory of Atoms in Molecules (QTAIM) analysis.
Source Function (SF) analysis to examine electron density properties.
Analysis of energetic parameters like |V(r)|/G(r) and H(r).

Main Results:

Seventy-seven O-H⋯O hydrogen bonds were identified across twelve water clusters (n=2-7).
Significant diversity in O-H⋯O interactions was observed, particularly in 3-D clusters.
Source function analysis confirmed varying degrees of electron density localization/delocalization at the bond critical point (BCP).

Conclusions:

The spatial arrangement of water molecules significantly influences the nature and strength of O-H⋯O hydrogen bonds.
Inductive effects arising from molecular geometry play a critical role in determining HB characteristics.
Weak HBs show delocalized atomic contributions, while strong HBs exhibit localized contributions.