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Related Concept Videos

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...
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.
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Raman Spectroscopy Instrumentation: Overview01:26

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A conventional Raman spectrophotometer includes a laser source, a sample holding system, a wavelength selector, and a detector.
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IR Spectroscopy: Molecular Vibration Overview01:24

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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.
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IR Absorption Frequency: Delocalization01:04

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Electron delocalization refers to the distribution of electrons across multiple atoms within a molecule rather than being confined to a single atom or bond. This phenomenon is common in systems with conjugated bonds—structures where alternating single and double bonds allow π-electrons to move freely across the network. The movement of electrons stabilizes the molecule and can affect various chemical properties, including vibrational frequencies observed in IR spectroscopy.
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Molecular Orbital Theory I02:35

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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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Surface-enhanced vibrational raman optical activity: a time-dependent density functional theory approach.

Lasse Jensen1

  • 1Department of Chemistry, The Pennsylvania State University, 104 Chemistry Building, University Park, Pennsylvania 16802, USA. jensen@chem.psu.edu

The Journal of Physical Chemistry. A
|March 18, 2009
PubMed
Summary

This study introduces surface-enhanced Raman optical activity (SEROA) simulations using time-dependent density functional theory (TDDFT). SEROA shows significant enhancement for studying induced chirality in molecules interacting with metal clusters.

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Area of Science:

  • Computational Chemistry
  • Spectroscopy
  • Quantum Mechanics

Background:

  • Surface-enhanced Raman optical activity (SEROA) is a powerful technique for probing molecular chirality.
  • Simulating SEROA requires a consistent treatment of both chemical and electromagnetic enhancements.
  • Time-dependent density functional theory (TDDFT) is a suitable quantum mechanical method for these simulations.

Purpose of the Study:

  • To present the first simulations of SEROA using TDDFT.
  • To investigate the interplay of chemical and electromagnetic enhancements in SEROA.
  • To explore the potential of SEROA for studying induced chirality in molecular systems.

Main Methods:

  • Utilizing time-dependent density functional theory (TDDFT) for electronic structure calculations.
  • Employing a short-time approximation for calculating Raman and ROA cross-sections.
  • Simulating a model system of adenine interacting with a Ag(20) silver cluster.

Main Results:

  • Achieved a consistent treatment of chemical and electromagnetic enhancements in SEROA simulations.
  • Observed a total enhancement of approximately 10^4 for both SEROA and surface-enhanced Raman scattering (SERS).
  • Found that the chemical enhancement is greater for SEROA compared to SERS.

Conclusions:

  • SEROA simulations using TDDFT provide valuable insights into chiroptical properties.
  • The developed approach enables the study of induced chirality in molecules adsorbed on metal clusters.
  • SEROA holds promise as a technique for investigating molecular interactions and chirality at surfaces.