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Related Concept Videos

Newman Projections02:06

Newman Projections

Different notations are used to represent the three-dimensional structure of molecules on two-dimensional surfaces. One of the most commonly used representations is the dash-wedge formula. The dashed wedges, solid wedges, and the plane lines indicate the groups situated behind the plane, coming out of the plane, and in the plane, respectively.
The organic molecules rotate across the single bonds leading to numerous temporary three-dimensional structures of varying energy known as conformers.
Molecular Geometry and Dipole Moments02:36

Molecular Geometry and Dipole Moments

The VSEPR theory can be used to determine the electron pair geometries and molecular structures as follows:
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...
Aromatic Hydrocarbon Anions: Structural Overview01:18

Aromatic Hydrocarbon Anions: Structural Overview

Neutral hydrocarbons like cyclopentadiene with an odd number of carbon atoms and one intervening CH2 group in the ring are not aromatic. Cyclopentadiene with 4 π electrons does not satisfy the 4n + 2 π electron rule. Additionally, the intervening CH2 group is sp3 hybridized and lacks a vacant p orbital, thereby interrupting the overlap of p orbitals in a continuous manner and preventing the delocalization of π electrons throughout the ring.
Due to the absence of continuous overlap of p...
VSEPR Theory02:37

VSEPR Theory

Valence shell electron-pair repulsion theory (VSEPR theory) enables us to predict the molecular structure around a central atom from an examination of the number of bonds and lone electron pairs in its Lewis structure. The VSEPR model assumes that electron pairs in the valence shell of a central atom will adopt an arrangement that minimizes repulsions between these electron pairs by maximizing the distance between them. The electrons in the valence shell of a central atom form either bonding...
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...

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Updated: May 8, 2026

Spatial Separation of Molecular Conformers and Clusters
10:37

Spatial Separation of Molecular Conformers and Clusters

Published on: January 9, 2014

Vibrational cross-angles in condensed molecules: a structural tool.

Hailong Chen1, Yufan Zhang, Jiebo Li

  • 1Department of Chemistry, Rice University, Houston, Texas 77005, USA.

The Journal of Physical Chemistry. A
|August 14, 2013
PubMed
Summary
This summary is machine-generated.

Researchers developed a new ultrafast vibrational spectroscopy technique to determine molecular conformations. This method offers a novel way to study molecular structures in different environments, complementing existing techniques like X-ray diffraction and NMR.

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Interfacial Molecular-level Structures of Polymers and Biomacromolecules Revealed via Sum Frequency Generation Vibrational Spectroscopy

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Last Updated: May 8, 2026

Spatial Separation of Molecular Conformers and Clusters
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08:51

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Interfacial Molecular-level Structures of Polymers and Biomacromolecules Revealed via Sum Frequency Generation Vibrational Spectroscopy
09:43

Interfacial Molecular-level Structures of Polymers and Biomacromolecules Revealed via Sum Frequency Generation Vibrational Spectroscopy

Published on: August 13, 2019

Area of Science:

  • Chemical Physics
  • Spectroscopy
  • Structural Biology

Background:

  • Molecular conformations are crucial for chemical and biological processes.
  • Existing methods like X-ray diffraction (XRD) and nuclear magnetic resonance (NMR) have limitations in exploring certain molecular phenomena.
  • There is a need for advanced techniques to precisely determine molecular structures in various environments.

Purpose of the Study:

  • To introduce and validate an ultrafast MIR/T-Hz multiple-dimensional vibrational spectroscopic technique for resolving molecular conformations.
  • To demonstrate the application of this new method on a model molecule (4'-methyl-2'-nitroacetanilide, MNA) in crystalline and liquid states.
  • To compare the results obtained from the new spectroscopic method with established techniques.

Main Methods:

  • Utilized an ultrafast MIR/T-Hz multiple-dimensional vibrational spectroscopy setup.
  • Employed two polarized ultrafast infrared pulses to excite and detect vibrational bands.
  • Determined vibrational transition moment direction cross-angles and converted them into molecular conformations via calculations.

Main Results:

  • Successfully resolved molecular conformations of MNA in crystalline and liquid forms using the novel spectroscopic technique.
  • The determined conformations were corroborated by X-ray diffraction and molecular dynamics simulations.
  • Experimental data indicated that solvent interactions do not significantly alter MNA's solution conformations to influence crystal structures.

Conclusions:

  • The ultrafast MIR/T-Hz vibrational spectroscopy is a viable and powerful method for determining molecular conformations.
  • This technique provides valuable insights into molecular behavior in condensed phases, overcoming limitations of traditional methods.
  • The study suggests that MNA's crystal structure is primarily determined by intrinsic factors rather than solvent-mediated conformational changes in solution.