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Related Concept Videos

Raman Spectroscopy: Overview01:20

Raman Spectroscopy: Overview

944
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...
944
¹H NMR of Conformationally Flexible Molecules: Temporal Resolution00:52

¹H NMR of Conformationally Flexible Molecules: Temporal Resolution

1.1K
At room temperature, the chair conformer of cyclohexane undergoes rapid ring flipping between two equivalent chair conformers at a rate of approximately 105 times per second. These two chair conformers are in equilibrium. The rapid ring flipping results in the interconversion of the axial proton to an equatorial proton and an equatorial to the axial proton. Such interconversions are too rapid and cannot be detected on the NMR timescale. Hence, the NMR spectrometer cannot distinguish between the...
1.1K
Raman Spectroscopy Instrumentation: Overview01:26

Raman Spectroscopy Instrumentation: Overview

658
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...
658
¹H NMR of Conformationally Flexible Molecules: Variable-Temperature NMR01:15

¹H NMR of Conformationally Flexible Molecules: Variable-Temperature NMR

1.4K
The axial and equatorial protons in cyclohexane can be distinguished by performing a variable-temperature NMR experiment. In this process, except for one proton, the remaining eleven protons are replaced by deuterium. The deuterium substitution avoids the possible peak splitting caused by the spin-spin coupling between the adjacent protons. The remaining proton flips between the axial and equatorial positions.
1.4K
UV–Vis Spectroscopy of Conjugated Systems01:32

UV–Vis Spectroscopy of Conjugated Systems

7.8K
Organic compounds with conjugated double bonds show strong absorption features in the UV–visible region of the electromagnetic spectrum attributed to π → π* electronic excitations. Generally, a UV–vis absorption spectrum is recorded as a plot of absorbance vs wavelength. The wavelength of maximum absorbance, which manifests as a peak in the absorption spectrum, is denoted as λmax.
One of the factors influencing λmax is the extent of conjugation in...
7.8K

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Updated: Nov 16, 2025

Ultrafast Time-resolved Near-IR Stimulated Raman Measurements of Functional &#960;-conjugate Systems
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Ultrafast Time-resolved Near-IR Stimulated Raman Measurements of Functional π-conjugate Systems

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Effects of Conformational Variation on Structural Insights from Solution-Phase Surface-Enhanced Raman Spectroscopy.

Mathieu L Simeral1, Aobo Zhang1, Steven M E Demers1

  • 1Department of Physics & Astronomy, Rice University, Houston, Texas 77005-1892, United States.

The Journal of Physical Chemistry. B
|February 22, 2021
PubMed
Summary
This summary is machine-generated.

Molecular conformations significantly impact surface-enhanced Raman scattering (SERS) spectra. Time-dependent density functional theory (TDDFT) calculations reveal how molecular shape affects SERS interpretation, improving accuracy for chemical structure analysis.

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Area of Science:

  • Spectroscopy
  • Computational Chemistry
  • Materials Science

Background:

  • Surface-enhanced Raman scattering (SERS) provides molecular structure information via nanoparticle electromagnetic near fields.
  • Time-dependent density functional theory (TDDFT) is crucial for calculating Raman tensors for SERS interpretation.

Purpose of the Study:

  • To investigate the influence of molecular conformations on SERS spectra.
  • To enhance the accuracy of SERS spectral interpretation by considering molecular flexibility.

Main Methods:

  • Utilized TDDFT calculations to simulate Raman spectra for various molecular conformers.
  • Compared calculated spectra with experimental SERS measurements.
  • Modeled lipid bilayers using TDDFT with relevant molecular conformers.

Main Results:

  • TDDFT calculations with multiple conformers of cetyltrimethylammonium bromide yielded more accurate unenhanced Raman spectra than a single all-trans structure.
  • Observed a loss of structural information in the CH2/CH3 scissor vibration band (1450 cm-1) in SERS spectra.
  • Successfully measured the distribution of double-bond orientations in model lipid systems using conformer-based TDDFT.

Conclusions:

  • Molecular conformations are critical for accurate SERS interpretation.
  • TDDFT calculations considering conformers improve the understanding of molecular behavior on surfaces.
  • This approach enables detailed structural analysis, such as determining double-bond orientations in complex systems like lipid bilayers.