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Related Concept Videos

IR Spectrum Peak Splitting: Symmetric vs Asymmetric Vibrations01:08

IR Spectrum Peak Splitting: Symmetric vs Asymmetric Vibrations

Identical bonds within a polyatomic group can stretch symmetrically (in-phase) or asymmetrically (out-of-phase). Similar to hydrogen bonding, these vibrations also influence the shape of the IR peak. Generally, asymmetric stretching frequencies are higher than symmetric stretching frequencies. For example, primary amines exhibit two distinct IR peaks between 3300–3500 cm−1 corresponding to the symmetric and asymmetric N-H stretching, while secondary amines exhibit a single stretching vibration...
Structure of Amines01:19

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...
NMR Spectroscopy Of Amines01:19

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...
Structures of Carboxylic Acid Derivatives01:28

Structures of Carboxylic Acid Derivatives

Structure of Carboxylic Acid Derivatives
Carboxylic acid derivatives contain an acyl group attached to a heteroatom such as chlorine, oxygen, or nitrogen. The carbonyl carbon and oxygen are both sp2-hybridized with an unhybridized p orbital.
The three sp2 orbitals of the carbonyl carbon form three σ bonds, one each with the carbonyl oxygen, the α carbon, and the heteroatom, whereas the other two sp2 orbitals of the carbonyl oxygen are occupied by the lone pairs. Further, the unhybridized p...
1° Amines to Diazonium or Aryldiazonium Salts: Diazotization with NaNO2 Overview01:26

1° Amines to Diazonium or Aryldiazonium Salts: Diazotization with NaNO2 Overview

Nitrous acid and nitric acids are two types of acids containing nitrogen, among which nitrous acid is weaker than nitric acid. Nitrous acid with a pKa value of 3.37 ionizes in water to give a nitrite ion and the hydronium ion.
The nitrous acid is unstable. Hence, it is formed in situ from a solution of sodium nitrite and cold aqueous acids such as hydrochloric or sulfuric acid. In an acidic solution, the –OH group of nitrous acid undergoes protonation to give oxonium ion, followed by water loss...
VSEPR Theory and the Effect of Lone Pairs04:01

VSEPR Theory and the Effect of Lone Pairs

Effect of Lone Pairs of Electrons on Molecule Geometry

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Construction and Systematical Symmetric Studies of a Series of Supramolecular Clusters with Binary or Ternary Ammonium Triphenylacetates
06:35

Construction and Systematical Symmetric Studies of a Series of Supramolecular Clusters with Binary or Ternary Ammonium Triphenylacetates

Published on: February 15, 2016

Anharmonic effects in ammonium nitrate and hydroxylammonium nitrate clusters.

Malika Kumarasiri1, Chet Swalina, Sharon Hammes-Schiffer

  • 1Department of Chemistry, 104 Chemistry Building, Pennsylvania State University, University Park, Pennsylvania 16802, USA.

The Journal of Physical Chemistry. B
|May 4, 2007
PubMed
Summary

This study reveals that anharmonic effects are crucial for accurately predicting the properties of ammonium nitrate and hydroxyl ammonium nitrate clusters. Including these effects improves vibrational frequency and nuclear magnetic shielding constant calculations, vital for ionic materials research.

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Area of Science:

  • Computational Chemistry
  • Materials Science

Background:

  • Ammonium nitrate and hydroxyl ammonium nitrate are important ionic materials.
  • Understanding their structural and vibrational properties is key for various applications.

Purpose of the Study:

  • To characterize the covalent and ionic clusters of ammonium nitrate and hydroxyl ammonium nitrate.
  • To investigate the influence of anharmonicity on their properties.
  • To provide data for molecular mechanical force fields.

Main Methods:

  • Density Functional Theory (DFT) for electronic structure.
  • Second-order Vibrational Perturbation Theory (VPT2) for vibrational analysis.
  • Inclusion of anharmonic effects in calculations.

Main Results:

  • Identified most stable structures as covalent acid-base pairs for monomers and ionic for dimers.
  • Observed significant differences in hydrogen-bonding and vibrational frequencies between covalent and ionic clusters.
  • Anharmonicity significantly impacts geometries, frequencies, and nuclear magnetic shielding constants.
  • Inclusion of anharmonic effects improves agreement with experimental data.

Conclusions:

  • Anharmonic effects are essential for accurate predictions of properties in ionic materials.
  • Calculated data can aid in parameterizing force fields for ionic liquids.
  • Anharmonicity is particularly important for studying proton transfer in ionic materials.