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Related Concept Videos

IR Spectrum Peak Splitting: Symmetric vs Asymmetric Vibrations01:08

IR Spectrum Peak Splitting: Symmetric vs Asymmetric Vibrations

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 stretching vibration...
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...
Chirality02:25

Chirality

Chirality is a term that describes the lack of mirror symmetry in an object. In other words, chiral objects cannot be superposed on their mirror images. For example, our feet are chiral, as the mirror image of the left foot, the right foot, cannot be superposed on the left foot.
Chiral objects exhibit a sense of handedness when they interact with another chiral object. For example, our left foot can only fit in the left shoe and not in the right shoe. Achiral objects — objects that have...
Prochirality02:05

Prochirality

The concept of prochirality leads to the nomenclature of the individual faces of a molecule and plays a crucial role in the enantioselective reaction. It is a concept where two or more achiral molecules react to produce chiral products. A typical process is the reaction of an achiral ketone to generate a chiral alcohol. Here, the achiral reactant reacts with an achiral reducing agent, sodium borohydride, to generate an equimolar mixture of the chiral enantiomers of the product. For example, an...
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...
Molecules with Multiple Chiral Centers02:25

Molecules with Multiple Chiral Centers

Molecules that possess multiple chiral centers can afford a large number of stereoisomers. For instance, while some molecules like 2-butanol have one chiral center, defined as a tetrahedral carbon atom with four different substituents attached, several molecules like butane-2,3-diol have multiple chiral centers. A simple formula to predict the number of stereoisomers possible for a molecule with n chiral centers is 2n. However, there can be a lower number where some of the stereoisomers are...

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Multimodal Nonlinear Hyperspectral Chemical Imaging Using Line-Scanning Vibrational Sum-Frequency Generation Microscopy
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Chiral discrimination by vibrational spectroscopy utilizing local modes.

Elfi Kraka1, Marek Freindorf, Dieter Cremer

  • 1Computational and Theoretical Chemistry Group, Department of Chemistry, Southern Methodist University, 3215 Daniel Ave., Dallas, TX 75275-03114, USA. ekraka@smu.edu

Chirality
|January 22, 2013
PubMed
Summary
This summary is machine-generated.

Chiral discrimination of hydrogen-bonded dimers is achieved using far-infrared spectroscopy and local mode frequency calculations. This method identifies the strongest hydrogen bonds, revealing the dominant chiral diastereomer in various molecular complexes.

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Coulomb Explosion Imaging as a Tool to Distinguish Between Stereoisomers
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Area of Science:

  • Chemical Physics
  • Spectroscopy
  • Computational Chemistry

Background:

  • Chiral discrimination of hydrogen-bonded complexes presents significant challenges in chemistry.
  • Distinguishing between homochiral and heterochiral dimers requires advanced analytical techniques.

Purpose of the Study:

  • To develop and demonstrate a novel two-pronged approach for chiral discrimination of hydrogen-bonded dimers.
  • To identify the dominant chiral diastereomer in various molecular systems.

Main Methods:

  • Utilizing far-infrared vibrational spectroscopy to probe intermolecular interactions.
  • Calculating local mode frequencies to identify strong hydrogen bonds.
  • Employing computational chemistry methods including Møller-Plesset perturbation, coupled cluster, and density functional theory (DFT) with the ωB97X-D functional.
  • Calculating chirodiastaltic energies to assess intermolecular interactions.

Main Results:

  • The combined approach successfully discriminates between chiral diastereomers in peroxide, trioxide, hydrazine, glycidol, and butan-2-ol dimers, as well as propylene oxide···glycidol complexes.
  • Local H-bond stretching frequencies accurately pinpoint the strongest hydrogen bonds, indicating the predominant chiral form.
  • Chirodiastaltic energy calculations revealed instances where intermolecular forces influence or override hydrogen bonding.

Conclusions:

  • A synergistic approach of far-infrared spectroscopy and local mode frequency calculations offers a robust method for chiral discrimination of hydrogen-bonded dimers.
  • This technique provides valuable insights into the structural and energetic properties of chiral molecular assemblies.
  • Understanding the interplay of hydrogen bonding and other intermolecular forces is crucial for accurate chiral analysis.