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Related Concept Videos

Applications of IR Spectroscopy: Overview01:11

Applications of IR Spectroscopy: Overview

The non-destructive nature and ability to provide valuable chemical information make IR spectroscopy a versatile technique with broad applications in various scientific and industrial fields. IR spectroscopy is commonly used to identify and characterize organic and inorganic compounds. It provides information about the functional groups present in a molecule and the bonding between atoms. This helps in the structural elucidation of compounds during organic synthesis, pharmaceutical research,...
Raman Spectroscopy: Overview01:20

Raman Spectroscopy: Overview

The underlying principle of Raman spectroscopy is based on the interaction between light and matter, specifically molecules' inelastic scattering of photons. When a monochromatic beam of light, typically from a laser source, interacts with a sample, most scattered light has the same frequency as the incident light. This is known as Rayleigh scattering.
However, a small fraction of the scattered light exhibits a frequency shift due to the exchange of energy between the incident photons and the...
Raman Spectroscopy Instrumentation: Overview01:26

Raman Spectroscopy Instrumentation: Overview

A conventional Raman spectrophotometer includes a laser source, a sample holding system, a wavelength selector, and a detector.
The monochromatic laser source, typically using visible or near-infrared radiation, generates a highly focused beam of light. This light interacts with the molecules of the sample, scattering some of the light. Liquid and gaseous samples are usually tested in ordinary glass capillaries, while solids can be analyzed as powders packed in capillaries or as potassium...
Spectroscopy of Carboxylic Acid Derivatives01:26

Spectroscopy of Carboxylic Acid Derivatives

Infrared spectroscopy is primarily used to determine the types of bonds and functional groups. In carboxylic acid derivatives, a typical carbonyl bond absorption is observed around 1650–1850 cm−1. For esters, the absorption is recorded at around 1740 cm−1, while acid halides show the absorption at about 1800 cm−1. Another acid derivative, the acid anhydrides, exhibit two carbonyl absorption around 1760 cm−1 and 1820 cm−1, arising from the symmetrical and unsymmetrical carbonyl vibration.
In the...
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...
Molecular Spectroscopy: Absorption and Emission01:14

Molecular Spectroscopy: Absorption and Emission

Molecules possess discrete energy levels called quantum states. Unlike atoms, which have simpler energy levels, molecules possess additional rotational and vibrational energy levels. Each energy level is separated by an energy gap, with the gaps between adjacent electronic, vibrational, and rotational levels varying significantly. The three types of energy levels in a diatomic molecule are shown in Figure 1.

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Related Experiment Video

Updated: Jun 19, 2026

ARL Spectral Fitting as an Application to Augment Spectral Data via Franck-Condon Lineshape Analysis and Color Analysis
07:11

ARL Spectral Fitting as an Application to Augment Spectral Data via Franck-Condon Lineshape Analysis and Color Analysis

Published on: August 19, 2021

New applications and challenges for computational ROA spectroscopy.

Magdalena Pecul1

  • 1Faculty of Chemistry, University of Warsaw, Warszawa, Poland. mpecul@chem.uw.edu.pl

Chirality
|November 4, 2009
PubMed
Summary

Quantum chemical methods are advancing vibrational Raman optical activity (ROA) spectroscopy. New developments enhance the analysis of complex molecules and surface interactions, aiding in determining molecular structure.

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Differential Imaging of Biological Structures with Doubly-resonant Coherent Anti-stokes Raman Scattering (CARS)
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Differential Imaging of Biological Structures with Doubly-resonant Coherent Anti-stokes Raman Scattering (CARS)

Published on: October 17, 2010

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Last Updated: Jun 19, 2026

ARL Spectral Fitting as an Application to Augment Spectral Data via Franck-Condon Lineshape Analysis and Color Analysis
07:11

ARL Spectral Fitting as an Application to Augment Spectral Data via Franck-Condon Lineshape Analysis and Color Analysis

Published on: August 19, 2021

Differential Imaging of Biological Structures with Doubly-resonant Coherent Anti-stokes Raman Scattering (CARS)
12:56

Differential Imaging of Biological Structures with Doubly-resonant Coherent Anti-stokes Raman Scattering (CARS)

Published on: October 17, 2010

Area of Science:

  • Computational Chemistry
  • Spectroscopy

Background:

  • Vibrational Raman Optical Activity (ROA) spectroscopy provides valuable molecular structure information.
  • Quantum chemical methods are crucial for accurate ROA spectral calculations.

Purpose of the Study:

  • To review current applications of quantum chemical methods in ROA spectroscopy.
  • To discuss new developments and remaining challenges in the field.

Main Methods:

  • Quantum chemical calculations
  • Modeling of ROA spectra
  • Analysis of spectral features (solvent effects, anharmonicity, resonance)

Main Results:

  • ROA spectroscopy accurately models spectra of amino acids and peptides for absolute configuration determination.
  • Surface-enhanced ROA (SEROA) extends applications to molecules on metal surfaces/nanoparticles.
  • Consideration of solvent effects and anharmonicity improves spectral accuracy.

Conclusions:

  • Quantum chemical methods are essential for interpreting complex ROA spectra.
  • Further research is needed to address remaining challenges in computational ROA.
  • Advancements in ROA modeling offer powerful tools for molecular structure elucidation.