Jove
Visualize
Contact Us
JoVE
x logofacebook logolinkedin logoyoutube logo
ABOUT JoVE
OverviewLeadershipBlogJoVE Help Center
AUTHORS
Publishing ProcessEditorial BoardScope & PoliciesPeer ReviewFAQSubmit
LIBRARIANS
TestimonialsSubscriptionsAccessResourcesLibrary Advisory BoardFAQ
RESEARCH
JoVE JournalMethods CollectionsJoVE Encyclopedia of ExperimentsArchive
EDUCATION
JoVE CoreJoVE BusinessJoVE Science EducationJoVE Lab ManualFaculty Resource CenterFaculty Site
Terms & Conditions of Use
Privacy Policy
Policies

Related Concept Videos

Molecular Orbital Theory I02:35

Molecular Orbital Theory I

Overview of Molecular Orbital Theory
Molecular Orbital Theory II03:51

Molecular Orbital Theory II

Molecular Orbital Energy Diagrams
Equation of Rotational Dynamics01:08

Equation of Rotational Dynamics

Angular variables are introduced in rotational dynamics. Comparing the definitions of angular variables with the definitions of linear kinematic variables, it is seen that there is a mapping of the linear variables to the rotational ones. Linear displacement, velocity, and acceleration have their equivalents in rotational motion, which are angular displacement, angular velocity, and angular acceleration. Similar to the rotational variables, a mapping exists from Newton's second law of motion...
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,...
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...
Atomic Orbitals02:44

Atomic Orbitals

An atomic orbital represents the three-dimensional regions in an atom where an electron has the highest probability to reside. The radial distribution function indicates the total probability of finding an electron within the thin shell at a distance r from the nucleus. The atomic orbitals have distinct shapes which are determined by l, the angular momentum quantum number. The orbitals are often drawn with a boundary surface, enclosing densest regions of the cloud.

You might also read

Related Articles

Articles linked to this work by shared authors, journal, and citation graph.

Sort by
Same author

Synthesis of a Series of Ln(III) (Ln = La, Ce, Lu) Aryl Complexes and Analysis of Their Ln-L Bonding Using Multinuclear NMR Spectroscopy and DFT Calculations.

Inorganic chemistry·2026
Same author

Comparison of Bonding in Isostructural Cerium and Thorium Parent Amide Complexes.

Inorganic chemistry·2026
Same author

Elucidating metal (Zr, Hf, Th, U)-hydride covalency using <sup>1</sup>H NMR chemical shifts and density functional calculations.

Communications chemistry·2026
Same author

Leveraging the redox activities of cerium and dibenzotetrathiafulvalene to discover a photo-responsive magnetic material.

Chemical science·2026
Same author

Effects of Structure and Bonding on <sup>195</sup>Pt Magnetic Shielding Tensors: Insights from Relativistic DFT and Localized Molecular Orbital Analysis.

Inorganic chemistry·2026
Same author

Ab Initio Molecular Dynamics Study of Quadrupolar Spin Relaxation in an Ionic Liquid.

Journal of computational chemistry·2026

Related Experiment Video

Updated: May 30, 2026

Methods for Measuring the Orientation and Rotation Rate of 3D-printed Particles in Turbulence
12:34

Methods for Measuring the Orientation and Rotation Rate of 3D-printed Particles in Turbulence

Published on: June 24, 2016

Optical rotation calculated with time-dependent density functional theory: the OR45 benchmark.

Monika Srebro1, Niranjan Govind, Wibe A de Jong

  • 1Department of Chemistry, State University of New York at Buffalo, Buffalo, New York 14260-3000, USA.

The Journal of Physical Chemistry. A
|August 11, 2011
PubMed
Summary

Time-dependent density functional theory (TDDFT) calculations assess optical rotation for organic molecules. Standard functionals like B3LYP and PBE0 perform comparably to range-separated ones, with deviations around 25-29%.

More Related Videos

Calibration Procedures for Orthogonal Superposition Rheology
08:43

Calibration Procedures for Orthogonal Superposition Rheology

Published on: November 18, 2020

Time-Resolved Fluorescence Anisotropy from Single Molecules for Characterizing Local Flexibility in Biomolecules
10:23

Time-Resolved Fluorescence Anisotropy from Single Molecules for Characterizing Local Flexibility in Biomolecules

Published on: April 25, 2025

Related Experiment Videos

Last Updated: May 30, 2026

Methods for Measuring the Orientation and Rotation Rate of 3D-printed Particles in Turbulence
12:34

Methods for Measuring the Orientation and Rotation Rate of 3D-printed Particles in Turbulence

Published on: June 24, 2016

Calibration Procedures for Orthogonal Superposition Rheology
08:43

Calibration Procedures for Orthogonal Superposition Rheology

Published on: November 18, 2020

Time-Resolved Fluorescence Anisotropy from Single Molecules for Characterizing Local Flexibility in Biomolecules
10:23

Time-Resolved Fluorescence Anisotropy from Single Molecules for Characterizing Local Flexibility in Biomolecules

Published on: April 25, 2025

Area of Science:

  • Computational Chemistry
  • Quantum Chemistry
  • Spectroscopy

Background:

  • Accurate prediction of optical rotation is crucial for characterizing chiral molecules.
  • Time-dependent density functional theory (TDDFT) is a widely used computational method for this purpose.
  • Evaluating the performance of different functionals and basis sets is essential for reliable predictions.

Purpose of the Study:

  • To systematically evaluate the performance of various density functionals and basis sets for calculating optical rotation.
  • To compare computational results with experimental data for a diverse set of organic molecules and transition metal complexes.
  • To identify the most suitable computational approaches for accurate optical rotation predictions.

Main Methods:

  • Time-dependent density functional theory (TDDFT) calculations were performed.
  • Global hybrid functionals (B3LYP, PBE0, BHLYP) and range-separated functionals (CAM-B3LYP, LC-PBE0) were investigated.
  • Multiple basis sets, including aug-cc-pVDZ and LPol-ds, were tested.

Main Results:

  • Median relative deviations between calculated and experimental optical rotations ranged from 25% to 29%.
  • Range-separated functionals did not consistently outperform standard functionals like B3LYP and PBE0.
  • The LPol-ds basis set did not offer significant improvements over aug-cc-pVDZ.
  • Helicenes showed good performance with range-separated functionals and BHLYP.
  • Metal complexes presented challenges for accurate first-principles calculations.

Conclusions:

  • Standard TDDFT functionals (B3LYP, PBE0) offer comparable accuracy to range-separated functionals for general optical rotation calculations.
  • Careful selection of functionals and basis sets is necessary, especially for challenging systems like metal complexes.
  • Further development is needed to improve the accuracy of first-principles optical rotation predictions for all molecule types.