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Hydrogen Bonds

Hydrogen Bonds

Hydrogen bonds are weak attractions between atoms that have formed other chemical bonds. One of these atoms is electronegative, like oxygen, and has a partial negative charge. The other is a hydrogen atom that has bonded with another electronegative atom and has a partial positive charge.
Hydrogen Bonds Control the World!
Because hydrogen has very weak electronegativity when it binds with a strongly electronegative atom, such as oxygen or nitrogen, electrons in the bond are unequally shared....

Hydrogen Bonds

Hydrogen Bonds

A hydrogen bond is formed when a weakly positive hydrogen atom already bonded to one electronegative atom (for example, the oxygen in the water molecule) is attracted to another electronegative atom from another polar molecule, such as water (H2O), hydrogen fluoride (HF), or ammonia (NH3). The huge electronegativity difference between the H atom (2.1) and the atom to which it is bonded (4.0 for an F atom, 3.5 for an O atom, or 3.0 for an N atom), combined with the very small size of an H atom...

Halogens

Halogens

Group 17 elements, known as halogens, are nonmetals. At room temperature, fluorine and chlorine are gases, bromine is a liquid, and iodine a solid. Astatine is a highly unstable radioactive element, so currently, most of its properties are unknown due to its short half-life. Tennessine is a synthetic element also predicted to be in this group.

IR Spectrum Peak Broadening: Hydrogen Bonding

IR Spectrum Peak Broadening: Hydrogen Bonding

The vibrational frequency of a bond is directly proportional to its bond strength. As a result, stronger bonds vibrate at higher frequencies, while weaker bonds vibrate at lower frequencies. The stretching vibration of the strong O–H bond in alcohols and phenols (very dilute solution or gas phase) appears as a sharp peak at 3600–3650 cm−1.
However, the extent of hydrogen bonding influences the observed stretching frequency and band broadening. Intermolecular or intramolecular...

Valence Bond Theory

Valence Bond Theory

Overview of Valence Bond Theory

Valence Bond Theory

Valence Bond Theory

Coordination compounds and complexes exhibit different colors, geometries, and magnetic behavior, depending on the metal atom/ion and ligands from which they are composed. In an attempt to explain the bonding and structure of coordination complexes, Linus Pauling proposed the valence bond theory, or VBT, using the concepts of hybridization and the overlapping of the atomic orbitals. According to VBT, the central metal atom or ion (Lewis acid) hybridizes to provide empty orbitals of suitable...

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Related Experiment Video

Updated: Jan 21, 2026

From Molecules to Materials: Engineering New Ionic Liquid Crystals Through Halogen Bonding

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Published on: March 24, 2018

Halogen and Hydrogen Bonding in Halogenabenzene/NH₃ Complexes Compared Using Next-Generation QTAIM.

Shuman Li¹, Tianlv Xu¹, Tanja van Mourik²

¹Key Laboratory of Chemical Biology and Traditional Chinese Medicine Research and Key Laboratory of Resource; National and Local Joint Engineering Laboratory for New Petro-chemical Materials and Fine Utilization of Resources, College of Chemistry and Chemical Engineering, Hunan Normal, Changsha 410081, Hunan, China.

Molecules (Basel, Switzerland)

|August 11, 2019

Summary

Next-generation quantum theory of atoms in molecules (QTAIM) reveals subtle competition between hydrogen and halogen bonding. This advanced QTAIM method offers greater responsiveness than conventional approaches for studying molecular interactions.

Keywords:

DFT ZORA double-hybrid density functional theory halogen bonding halogenabenzene halouracil next-generation QTAIM

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Area of Science:

Quantum Chemistry
Computational Chemistry
Molecular Interactions

Background:

Hydrogen and halogen bonding are crucial non-covalent interactions.
Understanding their competition is key to designing novel materials and catalysts.
Relativistic effects become significant for heavier halogens.

Purpose of the Study:

To investigate the interplay between hydrogen and halogen bonding in (Y = Br, I, At)/halogenabenzene/NH3 complexes.
To compare the efficacy of next-generation QTAIM with conventional QTAIM.
To evaluate the impact of relativistic effects on these interactions.

Main Methods:

Application of next-generation Quantum Theory of Atoms in Molecules (QTAIM).
Utilizing the SR-ZORA Hamiltonian and effective core potentials (ECPs) to model relativistic effects.
Analysis of 3-D bond paths using the bond-path framework set B.

Main Results:

Next-generation QTAIM demonstrated superior responsiveness compared to conventional QTAIM.
Subtle details of the hydrogen vs. halogen bonding competition were elucidated.
The SR-ZORA method reduced or eliminated spurious features in the analysis.

Conclusions:

Next-generation QTAIM is a powerful tool for detailed analysis of competing non-covalent interactions.
Relativistic effects significantly influence the observed bonding characteristics.
The study highlights the mixed chemical character of these complexes.