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Related Concept Videos

Properties of Enantiomers and Optical Activity02:24

Properties of Enantiomers and Optical Activity

It is essential to understand the difference between chiral and achiral interactions and the implications thereof in optical activity and their applications. Just as our feet, which are chiral, interact uniquely with chiral objects, such as a pair of shoes, but identically with achiral socks, enantiomers of a molecule exhibit different properties only when they interact with other chiral media. An example of a significant implication from this facet is the phenomenon known as optical activity,...
Chirality in Nature02:30

Chirality in Nature

Chirality is the most intriguing yet essential facet of nature, governing life’s biochemical processes and precision. It can be observed from a snail shell pattern in a macroscopic world to an amino acid, the minutest building block of life. Most of the snails around the world have right-coiled shells because of the intrinsic chirality in their genes. All the amino acids present in the human body exist in an enantiomerically pure state, except for glycine - the sole achiral amino acid. 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...
Molecular Orbital Theory I02:35

Molecular Orbital Theory I

Overview of Molecular Orbital Theory
¹H NMR: Interpreting Distorted and Overlapping Signals01:02

¹H NMR: Interpreting Distorted and Overlapping Signals

Spin systems where the difference in chemical shifts of the coupled nuclei is greater than ten times J are called first-order spin systems. These nuclei are weakly coupled, and their chemical shifts and coupling constant can generally be estimated from the well-separated signals in the spectrum.
As Δν decreases and the signals move closer, the doublets appear increasingly distorted. The intensities of the inner lines increase at the cost of those of the outer lines as the signals are slanted or...

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Related Experiment Video

Updated: Jun 17, 2026

Excitonic Hamiltonians for Calculating Optical Absorption Spectra and Optoelectronic Properties of Molecular Aggregates and Solids
08:04

Excitonic Hamiltonians for Calculating Optical Absorption Spectra and Optoelectronic Properties of Molecular Aggregates and Solids

Published on: May 27, 2020

Computing chiroptical properties with first-principles theoretical methods: background and illustrative examples.

Jochen Autschbach1

  • 1Department of Chemistry, University at Buffalo, State University of New York, Buffalo, NY 14260-3000, USA. jochena@buffalo.edu

Chirality
|December 17, 2009
PubMed
Summary
This summary is machine-generated.

This review explains how to compute chiroptical properties like electronic and vibrational circular dichroism (CD) and optical rotation for chiral molecules using first-principles methods.

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Last Updated: Jun 17, 2026

Excitonic Hamiltonians for Calculating Optical Absorption Spectra and Optoelectronic Properties of Molecular Aggregates and Solids
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Interfacial Molecular-level Structures of Polymers and Biomacromolecules Revealed via Sum Frequency Generation Vibrational Spectroscopy
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Interfacial Molecular-level Structures of Polymers and Biomacromolecules Revealed via Sum Frequency Generation Vibrational Spectroscopy

Published on: August 13, 2019

Area of Science:

  • Computational chemistry
  • Spectroscopy
  • Quantum mechanics

Background:

  • Chiroptical properties are crucial for understanding molecular structure and interactions.
  • Accurate computation of these properties aids in molecular identification and characterization.
  • First-principles methods offer a robust theoretical framework for predicting chiroptical behavior.

Purpose of the Study:

  • To provide a theoretical foundation for computing chiroptical properties.
  • To review first-principles methods for calculating electronic and vibrational CD, optical rotation, and Raman optical activity.
  • To discuss the performance of time-dependent density functional theory (TD-DFT) methods.

Main Methods:

  • Focus on first-principles computational approaches.
  • Detailed theoretical formalism for various chiroptical properties.
  • Evaluation of time-dependent density functional methods.
  • Illustrative examples using trans-2,3-dimethyloxirane.

Main Results:

  • Comprehensive overview of computational methods for chiroptical properties.
  • Analysis of strengths and weaknesses of TD-DFT.
  • Practical examples demonstrating the application of these methods.
  • Review of applications from 2001 to mid-2009.

Conclusions:

  • First-principles computations are powerful tools for predicting chiroptical properties.
  • TD-DFT methods are widely used but have limitations.
  • Computational approaches provide valuable insights into molecular chirality.