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Related Concept Videos

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

¹H NMR of Conformationally Flexible Molecules: Temporal Resolution

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

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

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.
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.
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...

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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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A random rotor molecule: Vibrational analysis and molecular dynamics simulations.

Yu Li1, Rui-Qin Zhang, Xing-Qiang Shi

  • 1Department of Physics and Materials Science, City University of Hong Kong, Hong Kong SAR, China.

The Journal of Chemical Physics
|December 27, 2012
PubMed
Summary

Researchers explored molecular rotors capable of intramolecular rotation. Computational analysis revealed specific vibrational modes that enable this rotational motion, suggesting thermal triggering for random rotation.

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Published on: August 6, 2018

Area of Science:

  • Computational Chemistry
  • Molecular Dynamics
  • Materials Science

Background:

  • Molecular rotors are structures with potential for controlled rotational motion.
  • Intramolecular rotation is key to developing novel molecular machines.
  • Understanding vibrational dynamics is crucial for predicting rotor behavior.

Purpose of the Study:

  • To investigate the molecular structure and vibrational characteristics of a potential molecular rotor.
  • To computationally demonstrate the intramolecular rotational motion of the target molecule.
  • To explore the thermal triggering mechanism for molecular rotor activation.

Main Methods:

  • Density functional theory (DFT) calculations were used to analyze molecular structure.
  • Vibrational frequency analysis identified modes supporting intramolecular rotation.
  • Ab initio molecular dynamics simulations at various temperatures were performed to observe rotor behavior.

Main Results:

  • Specific IR active vibrational modes were identified that facilitate intramolecular rotation.
  • Simulations confirmed the rotor behavior of the single molecule at different temperatures.
  • The study suggests thermal excitation of specific modes triggers rotation.

Conclusions:

  • The studied molecule exhibits characteristics of a functional molecular rotor.
  • Thermal energy can be harnessed to induce rotation in this molecular system.
  • The rotational direction is expected to be random due to vibrational mode excitation.