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Related Concept Videos

IR Spectroscopy: Molecular Vibration Overview01:24

IR Spectroscopy: Molecular Vibration Overview

When Infrared (IR) radiation passes through a covalently bonded molecule, the bonds transition from lower to higher vibrational levels. The fundamental vibrational motions that result in infrared absorption can be classified as stretching or bending vibrations.
Stretching vibrations are vibrational motions that occur along the bond line, changing the bond length or distance between two bonded atoms. They are further distinguished as symmetric or asymmetric. In symmetric stretching, the...
Mass Spectrum: Interpretation01:24

Mass Spectrum: Interpretation

An unknown compound can be established by identifying the molecular ion peak in the mass spectrum. The molecular ion peak is often weak or absent due to the predominance of fragmentation in high-energy electron beams. In such cases, a soft-energy electron beam can be used to scan the spectrum to enhance the intensity of the molecular ion peak. Additionally, chemical ionization, field ionization, and desorption ionization spectra are used to obtain a relatively intense molecular ion peak.To...
IR Frequency Region: X–H Stretching01:24

IR Frequency Region: X–H Stretching

In IR spectroscopy, signals produced by the X−H bonds (such as C−H, O−H, or N−H) can be observed in the frequency range of  2700–4000 cm–1. The C−H stretching vibration forms sharp bands in the region 2850–3000 cm–1. The presence of the O−H stretching vibration leads to the forming of an absorption band in the frequency range 3650–3200 cm−1. At the same time, N−H stretching can be confirmed by absorption bands in the 3500–3100 cm−1 range. Even though both O−H and N−H bonds vibrate at a similar...
VSEPR Theory02:37

VSEPR Theory

Valence shell electron-pair repulsion theory (VSEPR theory) enables us to predict the molecular structure around a central atom from an examination of the number of bonds and lone electron pairs in its Lewis structure. The VSEPR model assumes that electron pairs in the valence shell of a central atom will adopt an arrangement that minimizes repulsions between these electron pairs by maximizing the distance between them. The electrons in the valence shell of a central atom form either bonding...
Infrared (IR) Spectroscopy: Overview01:09

Infrared (IR) Spectroscopy: Overview

When electromagnetic radiation passes through a material, atoms or molecules transition from a lower to a higher energy state by absorbing radiation corresponding to the energy difference between the two states. The absorption of infrared (IR) radiation causes transitions between vibrational energy levels in a molecule. Therefore, IR spectroscopy is a useful analytical tool for determining the molecular structure of molecules.
Different compounds display unique properties due to their...
IR Spectroscopy: Hooke's Law Approximation of Molecular Vibration01:16

IR Spectroscopy: Hooke's Law Approximation of Molecular Vibration

A covalently bonded heteronuclear diatomic molecule can be modeled as two vibrating masses connected by a spring. The vibrational frequency of the bond can be expressed using an equation derived from Hooke's law, which describes how the force applied to stretch or compress a spring is proportional to the displacement of the spring. In this case, the atoms behave like masses, and the bond acts like a spring.
According to Hooke's law, the vibrational frequency is directly proportional to the...

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Vibrational Spectra of a N719-Chromophore/Titania Interface from Empirical-Potential Molecular-Dynamics Simulation, Solvated by a Room Temperature Ionic Liquid
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Formate ion: structure and spectroscopic properties.

M A Moreno1, O Gálvez, B Maté

  • 1Instituto de Estructura de la Materia, CSIC, Serrano 123, 28006 Madrid, Spain.

The Journal of Physical Chemistry. A
|December 15, 2010
PubMed
Summary
This summary is machine-generated.

The formate anion (HCOO-) exhibits structural plasticity. This study theoretically examines its crystal and isolated forms, comparing calculations with infrared spectra to understand its bonding properties.

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Area of Science:

  • Chemistry
  • Solid-state physics
  • Computational chemistry

Background:

  • The formate anion (HCOO-) is prevalent in various chemical systems.
  • Formate exhibits structural plasticity, adopting diverse configurations.

Purpose of the Study:

  • To theoretically investigate the formate anion in both crystalline and isolated states.
  • To analyze the bonding properties of formate and ammonium ions.

Main Methods:

  • Crystalline structures of sodium and ammonium formate were studied using CASTEP.
  • Isolated formate and ammonium ions were studied using Gaussian at the MP2/aug-cc-pvTZ level.
  • Theoretical calculations were compared with experimental infrared spectra.

Main Results:

  • Theoretical models were developed for crystalline and isolated formate species.
  • Calculated infrared spectra were correlated with experimental data.
  • Topological analysis provided insights into bonding characteristics.

Conclusions:

  • The study provides a comprehensive theoretical understanding of the formate anion's structure and bonding.
  • The plasticity of the formate anion is further elucidated through computational and spectroscopic analysis.
  • This research offers valuable data for systems involving the formate anion.