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

Conformations of Ethane and Propane02:18

Conformations of Ethane and Propane

13.7K
In an organic molecule, free rotation about the carbon-carbon single bond results in energetically different conformers of the molecule. Due to this rotation, called the internal rotation, ethane has two major conformations — staggered and eclipsed.
Staggered conformation is a low energy and more stable conformation with the C-H bonds on the front carbon placed at 60°dihedral angles relative to the C-H bonds on the back carbon, leading to a reduced torsional strain. In staggered...
13.7K
Combustion Energy: A Measure of Stability in Alkanes and Cycloalkanes02:14

Combustion Energy: A Measure of Stability in Alkanes and Cycloalkanes

6.2K
The low reactivity in alkanes can be attributed to the non-polar nature of C–C and C–H σ bonds. Alkanes, therefore, were  initially termed as “paraffins,” derived from the Latin words: parum, meaning “too little,” and affinis, meaning “affinity.”
Alkanes undergo combustion in the presence of excess oxygen and high-temperature conditions to give carbon dioxide and water. A combustion reaction is the energy source in natural gas, liquified...
6.2K
Conformations of Cycloalkanes02:29

Conformations of Cycloalkanes

11.5K
Adolf von Baeyer attempted to explain the instabilities of small and large cycloalkane rings using the concept of angle strain — the strain caused by the deviation of bond angles from the ideal 109.5° tetrahedral value for sp3  hybridized carbons. However, while cyclopropane and cyclobutane are strained, as expected from their highly compressed bond angles, cyclopentane is more strained than predicted, and cyclohexane is virtually strain-free. Hence, Baeyer’s theory that...
11.5K
Conformations of Butane02:20

Conformations of Butane

13.9K
Unlike ethane and propane that have only two major conformations, butane has more than two conformers. The staggered form of butane in which the bulky methyl groups on the two carbons are placed on opposite sides, that is, at a dihedral angle of 180°, is the lowest energy, most stable form — called the anti conformer. This conformation is stabilized due to the absence of steric repulsion between the largely spaced out methyl groups. The other two staggered conformations are...
13.9K
Atomic Absorption Spectroscopy: Atomization Methods01:25

Atomic Absorption Spectroscopy: Atomization Methods

361
Atomic Absorption Spectroscopy (AAS) atomizes samples through flame atomization or electrothermal atomization. Flame atomization typically involves a nebulizer and spray chamber assembly to combine the sample with a fuel–oxidant mixture, creating a fine aerosol mist that enters a burner. Typically, the fuel and oxidant are combined in an approximately stoichiometric ratio. However, for atoms that are easily oxidized, a fuel-rich mixture may be more advantageous. Only about 5% of the...
361
¹H NMR: Complex Splitting01:13

¹H NMR: Complex Splitting

1.2K
A proton M that is coupled to a proton X results in doublet signals for M. However, NMR-active nuclei can be simultaneously coupled to more than one nonequivalent nucleus. When M is coupled to a second proton A, such as in styrene oxide, each peak in the doublet is split into another doublet.
Splitting diagrams or splitting tree diagrams are routinely used to depict such complex couplings. While drawing splitting diagrams, the splitting with the larger coupling constant is usually applied...
1.2K

You might also read

Related Articles

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

Sort by
Same author

Exploration of the van der Waals Region of the NO <i>A</i><sup>2</sup>Σ<sup>+</sup> + N<sub>2</sub> <i>X</i><sup>1</sup>Σ<sub><i>g</i></sub><sup>+</sup> Collision Complex.

The journal of physical chemistry. A·2026
Same author

In Situ Lipid Interactions of an Anticancer Metal Complex.

Inorganic chemistry·2026
Same author

Decoupling structural molecular dynamics from excited state lifetimes using few-femtosecond ultraviolet resonant dispersive waves.

Nature communications·2025
Same author

Green-Light Photocatalysis: Borylated Benzo[<i>c</i>][1,2,5]thiadiazole (BTZ) Enables Phosphorylation of Quinoline Derivatives.

The Journal of organic chemistry·2025
Same author

Correction to "The Photochemical Mediated Ring Contraction of 4<i>H</i>-1,2,6-Thiadiazines To Afford 1,2,5-Thiadiazol-3(2<i>H</i>)-one 1-Oxides".

Organic letters·2025
Same author

Is there anybody out there? Ultrafast Rydberg-valence interactions in the photodissociation of trimethylamine.

The Journal of chemical physics·2025

Related Experiment Video

Updated: Jun 2, 2025

Computation of Atmospheric Concentrations of Molecular Clusters from ab initio Thermochemistry
12:11

Computation of Atmospheric Concentrations of Molecular Clusters from ab initio Thermochemistry

Published on: April 8, 2020

8.1K

Selected configuration interaction for high accuracy and compact wave functions: Propane as a case study.

Luca Craciunescu1, Andrew W Prentice1, Martin J Paterson1

  • 1School of Engineering and Physical Sciences, Institute of Chemical Sciences, Heriot-Watt University, Edinburgh EH14 4AS, Scotland.

The Journal of Chemical Physics
|January 15, 2025
PubMed
Summary
This summary is machine-generated.

Selected configuration interaction (SCI) methods offer accurate multi-reference electronic structure calculations without the input sensitivity of complete active space (CAS) theory. These computational chemistry techniques efficiently model chemical reactivity, such as bond dissociation in propane.

More Related Videos

Synthesis and Testing of Supported Pt-Cu Solid Solution Nanoparticle Catalysts for Propane Dehydrogenation
10:19

Synthesis and Testing of Supported Pt-Cu Solid Solution Nanoparticle Catalysts for Propane Dehydrogenation

Published on: July 18, 2017

11.9K
Multiscale Sampling of a Heterogeneous Water/Metal Catalyst Interface using Density Functional Theory and Force-Field Molecular Dynamics
10:52

Multiscale Sampling of a Heterogeneous Water/Metal Catalyst Interface using Density Functional Theory and Force-Field Molecular Dynamics

Published on: April 12, 2019

12.7K

Related Experiment Videos

Last Updated: Jun 2, 2025

Computation of Atmospheric Concentrations of Molecular Clusters from ab initio Thermochemistry
12:11

Computation of Atmospheric Concentrations of Molecular Clusters from ab initio Thermochemistry

Published on: April 8, 2020

8.1K
Synthesis and Testing of Supported Pt-Cu Solid Solution Nanoparticle Catalysts for Propane Dehydrogenation
10:19

Synthesis and Testing of Supported Pt-Cu Solid Solution Nanoparticle Catalysts for Propane Dehydrogenation

Published on: July 18, 2017

11.9K
Multiscale Sampling of a Heterogeneous Water/Metal Catalyst Interface using Density Functional Theory and Force-Field Molecular Dynamics
10:52

Multiscale Sampling of a Heterogeneous Water/Metal Catalyst Interface using Density Functional Theory and Force-Field Molecular Dynamics

Published on: April 12, 2019

12.7K

Area of Science:

  • Quantum chemistry
  • Computational chemistry
  • Electronic structure theory

Background:

  • Complete active space (CAS) theory is limited by its dependence on active space selection and computational scaling.
  • Accurate treatment of multi-reference electronic structure problems requires methods less sensitive to input parameters.
  • Selected configuration interaction (SCI) methods are emerging as a viable alternative.

Purpose of the Study:

  • To demonstrate the efficacy of SCI methods for accurate electronic structure calculations.
  • To showcase the application of SCI methods in modeling chemical reactivity.
  • To highlight the advantages of SCI over traditional CAS methods.

Main Methods:

  • Implementation of SCI methods in the GeneralSCI program package.
  • Application of SCI methods to the propane molecule, utilizing a minimal basis set.
  • Comparison with full configuration interaction (FCI) results for validation.

Main Results:

  • SCI methods achieved high energetic accuracy for the propane molecule.
  • The wave functions obtained using SCI were highly compact, reducing computational cost.
  • SCI methods successfully reproduced the propane bond dissociation surface and energy.

Conclusions:

  • SCI methods provide an accurate and computationally efficient approach for multi-reference electronic structure problems.
  • The GeneralSCI package demonstrates the practical applicability of SCI methods.
  • SCI methods are well-suited for investigating problems in chemical reactivity, including bond dissociation processes.