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Physical Properties of Amines

Physical Properties of Amines

Amines with low molecular weight are usually gaseous at room temperature, while those with high molecular weight are liquid or solids in nature. Usually, low molecular weight amines have a rotten fish-like smell. Diamines typically have a pungent smell. For instance, cadaverine and putrescine, depicted in Figure 1, are two molecules responsible for decaying tissue.

VSEPR Theory and the Effect of Lone Pairs

VSEPR Theory and the Effect of Lone Pairs

Effect of Lone Pairs of Electrons on Molecule Geometry

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...

NMR Spectroscopy Of Amines

NMR Spectroscopy Of Amines

In proton NMR spectroscopy, primary amines and secondary amines showcase their N–H protons as a broad signal in the chemical shift range between δ 0.5 and 5 ppm. The exact position in this range depends on several factors, including sample concentration, hydrogen bonding, and the type of solvent used. Since amine protons undergo fast proton exchange in solution, the protons are labile and therefore do not participate in any splitting with adjacent protons. Thus, the observed peak is broad and...

Structure of Amines

Structure of Amines

The hybridized nitrogen atom in amines possesses a lone pair of electrons and is bound to three substituents with a bond angle of around 108°, which is less than the tetrahedral angle of 109.5°. However, the C–N–H bond angle is slightly larger at 112°, with a carbon–nitrogen bond length of 147 pm. This carbon–nitrogen bond length of of amines is longer than the carbon–oxygen bond of alcohols (143 pm) but shorter than alkanes’ carbon–carbon bond (154 pm). These aspects are illustrated in Figure...

Conformations of Ethane and Propane

Conformations of Ethane and Propane

In an organic molecule, free rotation about the carbon-carbon single bond results in energetically different conformers of the molecule. Due to this rotation, called the internal rotation, ethane has two major conformations — staggered and eclipsed.
Staggered conformation is a low energy and more stable conformation with the C-H bonds on the front carbon placed at 60°dihedral angles relative to the C-H bonds on the back carbon, leading to a reduced torsional strain. In staggered ethane, the...

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Updated: Jun 5, 2026

High-Sensitivity Nuclear Magnetic Resonance at Giga-Pascal Pressures: A New Tool for Probing Electronic and Chemical Properties of Condensed Matter under Extreme Conditions

High-Sensitivity Nuclear Magnetic Resonance at Giga-Pascal Pressures: A New Tool for Probing Electronic and Chemical Properties of Condensed Matter under Extreme Conditions

Published on: October 10, 2014

Structural and dynamical properties of solid ammonia borane under high pressure.

Liancheng Wang¹, Kuo Bao, Xing Meng

¹State Key Laboratory of Superhard Materials, College of Physics, Jilin University, Changchun 130012, People's Republic of China.

The Journal of Chemical Physics

|January 19, 2011

Summary

Solid ammonia borane undergoes structural changes under high pressure. Density functional theory calculations reveal new phases and proton-ordered structures, explaining rotational behaviors.

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High-Sensitivity Nuclear Magnetic Resonance at Giga-Pascal Pressures: A New Tool for Probing Electronic and Chemical Properties of Condensed Matter under Extreme Conditions

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Area of Science:

Materials Science
Solid-State Chemistry
Computational Chemistry

Background:

Ammonia borane (NH3BH3) is a promising material for hydrogen storage.
Understanding its high-pressure behavior is crucial for its practical applications.

Purpose of the Study:

Investigate the structural and dynamical properties of solid ammonia borane under high pressure (up to 60 GPa).
Identify new high-pressure phases and understand their structural characteristics.

Main Methods:

Extensive density functional theory (DFT) calculations.
Molecular dynamics (MD) simulations.

Main Results:

The Cmc2(1) phase can be obtained from the Pmn2(1) structure at high pressure and low temperature.
Two new high-pressure phases were identified at room temperature upon further compression.
All observed high-pressure phases exhibit proton-ordered structures.
Distinct rotational energy barriers explain the observed separation of NH3 and BH3 rotations.

Conclusions:

High pressure significantly alters the structural and dynamical properties of ammonia borane.
The identified phases and proton ordering provide insights into ammonia borane's behavior under extreme conditions.
Dihydrogen bonding plays a role in the stability of high-pressure phases.