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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...

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.

Radical Substitution: Hydrogenolysis of Alkyl Halides with Tributyltin Hydride

Radical Substitution: Hydrogenolysis of Alkyl Halides with Tributyltin Hydride

Radical substitution reactions can be used to remove functional groups from molecules. The hydrogenolysis of alkyl halides is one such reaction, where the weak Sn–H bond in tributyltin hydride reacts with alkyl halides to form alkanes. Here, the reagent Bu3SnH yields tributyltin halide as a byproduct.
The bonds formed in this reaction are stronger than the bonds broken, making it energetically favorable. The reaction follows a radical chain mechanism similar to radical halogenation reactions,...

Inductive Effects on Chemical Shift: Overview

Inductive Effects on Chemical Shift: Overview

The protons in unsubstituted alkanes are strongly shielded with chemical shifts below 1.8 ppm. Methine, methylene, and methyl protons appear at approximately 1.7, 1.2 and 0.7 ppm, while the proton signal from methane appears at 0.23 ppm. An electronegative substituent, such as chlorine, withdraws the electron density from the protons, increasing their chemical shift. Progressive substitution of the hydrogens in methane by chlorine shifts the proton signals increasingly downfield, to 3.05 ppm in...

Molecular Orbital Theory II

Molecular Orbital Theory II

Molecular Orbital Energy Diagrams

Covalent Bonding and Lewis Structures

Covalent Bonding and Lewis Structures

Compared to ionic bonds, which results from the transfer of electrons between metallic and nonmetallic atoms, covalent bonds result from the mutual attraction of atoms for a “shared” pair of electrons.

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Related Experiment Video

Updated: May 27, 2026

Quantification of Hydrogen Concentrations in Surface and Interface Layers and Bulk Materials through Depth Profiling with Nuclear Reaction Analysis

Quantification of Hydrogen Concentrations in Surface and Interface Layers and Bulk Materials through Depth Profiling with Nuclear Reaction Analysis

Published on: March 29, 2016

Hydrogen quantum effects in hydride LaNi(5)H(7).

Tomoaki Kaneko, Akinori Tezuka, Hiroshi Ogawa

Journal of Applied Physics

|November 9, 2011

Summary

Quantum effects in LaNi(5)H(7) hydride are crucial for accurate hydrogen storage enthalpy calculations. First-principles methods reproduce experimental values, aiding in understanding hydrogen material properties.

Area of Science:

Materials Science
Quantum Mechanics
Computational Chemistry

Background:

Lanthanum nickel hydride (LaNi(5)H(7)) is a key material for hydrogen storage.
Accurate prediction of formation enthalpy is vital for material design.
Quantum mechanical effects on hydrogen atoms can influence material properties.

Purpose of the Study:

To calculate energy eigenvalues and wave functions for hydrogen atoms in LaNi(5)H(7).
To investigate the significance of quantum effects on the enthalpy of formation.
To reproduce experimental values of hydrogen storage properties.

Main Methods:

First-principles electronic structure calculations.
Obtaining three-dimensional potential energy structures for hydrogen sites.

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Line Shape Analysis of Dynamic NMR Spectra for Characterizing Coordination Sphere Rearrangements at a Chiral Rhenium Polyhydride Complex

Published on: July 27, 2022

Hydrogen Charging of Aluminum using Friction in Water

Hydrogen Charging of Aluminum using Friction in Water

Published on: January 28, 2020

Related Experiment Videos

Last Updated: May 27, 2026

Quantification of Hydrogen Concentrations in Surface and Interface Layers and Bulk Materials through Depth Profiling with Nuclear Reaction Analysis

Quantification of Hydrogen Concentrations in Surface and Interface Layers and Bulk Materials through Depth Profiling with Nuclear Reaction Analysis

Published on: March 29, 2016

Line Shape Analysis of Dynamic NMR Spectra for Characterizing Coordination Sphere Rearrangements at a Chiral Rhenium Polyhydride Complex

Line Shape Analysis of Dynamic NMR Spectra for Characterizing Coordination Sphere Rearrangements at a Chiral Rhenium Polyhydride Complex

Published on: July 27, 2022

Hydrogen Charging of Aluminum using Friction in Water

Hydrogen Charging of Aluminum using Friction in Water

Published on: January 28, 2020

Incorporating temperature effects from hydrogen gas.

Main Results:

Quantum effects were found to be significant for enthalpy of formation calculations.
Calculated values, including temperature effects, closely matched experimental data.
Excitation probabilities for inelastic neutron scattering were computed.

Conclusions:

First-principles calculations including quantum effects accurately predict hydrogen storage properties of LaNi(5)H(7).
The study highlights the importance of quantum mechanics in evaluating material properties for hydrogen storage.
The obtained wave functions are useful for further investigations, such as inelastic neutron scattering.