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Related Concept Videos

IR Spectroscopy: Molecular Vibration Overview01:24

IR Spectroscopy: Molecular Vibration Overview

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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...
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IR Spectroscopy: Hooke's Law Approximation of Molecular Vibration01:16

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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...
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UV–Vis Spectroscopy: Molecular Electronic Transitions01:16

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In Ultraviolet–Visible (UV–Vis) spectroscopy, the absorption of electromagnetic radiation is used to probe the electronic structure of molecules. This technique provides insights into molecular electronic transitions, particularly the movement of electrons between different molecular orbitals. Radiation is absorbed if the energy of the electromagnetic radiation passing through the molecule is precisely equal to the energy difference between the excited and ground states. During this...
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IR Spectrum Peak Splitting: Symmetric vs Asymmetric Vibrations01:08

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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...
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Raman Spectroscopy: Overview01:20

Raman Spectroscopy: Overview

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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.
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Raman Spectroscopy Instrumentation: Overview01:26

Raman Spectroscopy Instrumentation: Overview

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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...
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Ab Initio Transient Vibrational Spectral Analysis.

Alessio Petrone1, David B Lingerfelt1, David B Williams-Young1

  • 1Department of Chemistry, University of Washington , Seattle, Washington 98195, United States.

The Journal of Physical Chemistry Letters
|November 1, 2016
PubMed
Summary
This summary is machine-generated.

This study introduces a new protocol for analyzing transient vibrations after electronic excitation. It combines advanced computational methods to reveal how molecular structures change over time, aiding the study of photoactive systems.

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Area of Science:

  • Physical Chemistry
  • Computational Chemistry
  • Spectroscopy

Background:

  • Pump probe spectroscopy allows observation of transient molecular species in electronic states.
  • Time-resolved vibrational spectroscopy is crucial for studying photoinduced nuclear dynamics.
  • Understanding chemical dynamics requires a full temporal description of structural relaxation after electronic excitation.

Purpose of the Study:

  • To present a transient vibrational analysis protocol.
  • To combine ab initio direct molecular dynamics with time-integrated normal modes.
  • To analyze the evolution of vibrational signatures following electronic excitation in prototypical molecules.

Main Methods:

  • Utilizing ab initio direct molecular dynamics.
  • Implementing time-integrated normal modes.
  • Leveraging analytic time-dependent density functional theory (TDDFT) second derivatives for excited states.

Main Results:

  • Demonstration of the protocol on prototypical molecules.
  • Observation of the evolution of vibrational signatures post-electronic excitation.
  • Direct assignment of vibrations involved in the (photo)dynamics of systems.

Conclusions:

  • The developed protocol offers a direct route for assigning vibrations in (photo)dynamics.
  • This method enhances the understanding of structural relaxation and chemical dynamics.
  • It provides a comprehensive temporal description of molecular behavior after electronic excitation.