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

π Electron Effects on Chemical Shift: Aromatic and Antiaromatic Compounds01:14

π Electron Effects on Chemical Shift: Aromatic and Antiaromatic Compounds

2.0K
In aromatic compounds, such as benzene, the circulation of (4n + 2) π-electrons sets up a diamagnetic or diatropic ring current around the perimeter of the molecule. This current induces a magnetic field that opposes the external field inside the ring and reinforces it on the outside. The protons in benzene are deshielded and exhibit high chemical shifts in the range 6.5–8.5 ppm. The shielding effect at the center of the ring is evident in complex aromatic molecules, such as...
2.0K
MO Theory and Covalent Bonding02:40

MO Theory and Covalent Bonding

14.8K
The molecular orbital theory describes the distribution of electrons in molecules in a manner similar to the distribution of electrons in atomic orbitals. The region of space in which a valence electron in a molecule is likely to be found is called a molecular orbital. Mathematically, the linear combination of atomic orbitals (LCAO) generates molecular orbitals. Combinations of in-phase atomic orbital wave functions result in regions with a high probability of electron density, while...
14.8K
Molecular Orbital Theory I02:35

Molecular Orbital Theory I

49.2K
Overview of Molecular Orbital Theory
49.2K
π Electron Effects on Chemical Shift: Overview01:27

π Electron Effects on Chemical Shift: Overview

1.9K
An applied magnetic field causes loosely bound π-electrons in organic molecules to circulate, producing a local or induced diamagnetic field over a large spatial volume. As the molecules tumble in solution, the field generated by π-electrons in spherical substituents results in a zero net field. However, the net field generated by π-electrons in non-spherical substituents is not zero. The effect of this induced field depends on the orientation of the molecule with respect to B0,...
1.9K
¹H NMR: Long-Range Coupling01:27

¹H NMR: Long-Range Coupling

2.9K
The coupling interactions of nuclei across four or more bonds are usually weak, with J values less than 1 Hz. While these are usually not observed in spectra, the presence of multiple bonds along the coupling pathway can result in observable long-range coupling.
In alkenes, spin information is communicated via σ–π overlap, as seen in allylic (four-bond) and homoallylic (five-bond) couplings. These coupling interactions are stronger when the σ bond is parallel to the alkene...
2.9K
Structure of Benzene: Molecular Orbital Model01:18

Structure of Benzene: Molecular Orbital Model

13.7K
According to the molecular orbital (MO) model, benzene has a planar structure with a regular hexagon of six sp2 hybridized carbons. As shown in Figure 1, each carbon is bonded to three other atoms with C–C–C and H–C–C bond angles of 120°. The C–H bond length is 109 pm, and the C–C bond length is 139 pm which is midway between the single bond length of sp3 hybridized carbons (154 pm) and sp2 hybridized carbons (133 pm).
13.7K

You might also read

Related Articles

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

Sort by
Same author

Metagenomic insights into the rhizosphere microbiome dysbiosis associated with tobacco bacterial wilt.

Frontiers in microbiology·2026
Same author

Effects of remimazolam on postanesthetic shivering and related clinical responses in patients undergoing cesarean section.

Frontiers in medicine·2026
Same author

Association Between Maternal Infection During Pregnancy and the Risk of Childhood Acute Lymphoblastic Leukemia in Offspring: A Systematic Review and Meta-Analysis.

Pediatric blood & cancer·2026
Same author

Development of <i>Ginkgo biloba</i> Seed Exocarp Volatile-Based Attractants for Slugs.

Journal of agricultural and food chemistry·2026
Same author

Effects of remimazolam vs. an etomidate-propofol mixture on postoperative cognitive function in elderly female patients undergoing radical mastectomy for breast cancer: a randomized controlled trial.

Frontiers in medicine·2026
Same author

Effect of oral care models on the prevention of oral mucositis induced by high-doses of melphalan in patients undergoing ASCT.

Medicine·2025
Same journal

Electron Alchemy with Machine-Learned Interatomic Potentials: Case Studies of Local Charge in Bond Dissociation Curves.

Journal of chemical theory and computation·2026
Same journal

Multilevel Fragmentation and Boundary Corrections for Accurate Vibrational Spectra of Large Molecules.

Journal of chemical theory and computation·2026
Same journal

Special Topics: Developments of Theoretical and Computational Chemistry Methods in Asia.

Journal of chemical theory and computation·2026
Same journal

Predicting Excited-State Energies from Ground-State Descriptors in Thermally Fluctuating π-Conjugated Molecules.

Journal of chemical theory and computation·2026
Same journal

Many-Body Theory Predictions of Positron Binding Energies in Five-Membered Heterocycles Involving N, O, S, and NH Substituents.

Journal of chemical theory and computation·2026
Same journal

<i>opt</i>-DDAP: Optimizable Density-Derived Atomic Point Charges via Automatic Differentiation.

Journal of chemical theory and computation·2026
See all related articles

Related Experiment Video

Updated: Mar 29, 2026

Vibrational Spectra of a N719-Chromophore/Titania Interface from Empirical-Potential Molecular-Dynamics Simulation, Solvated by a Room Temperature Ionic Liquid
08:54

Vibrational Spectra of a N719-Chromophore/Titania Interface from Empirical-Potential Molecular-Dynamics Simulation, Solvated by a Room Temperature Ionic Liquid

Published on: January 25, 2020

6.1K

Block-Localized Wavefunction (BLW) Based Two-State Approach for Charge Transfers between Phenyl Rings.

Yirong Mo1, Lingchun Song1, Yuchun Lin1

  • 1Department of Chemistry, Western Michigan University, Kalamazoo, Michigan 49008, United States.

Journal of Chemical Theory and Computation
|November 24, 2015
PubMed
Summary
This summary is machine-generated.

The block-localized wave function (BLW) method enables ab initio calculations of charge transfer reactions. This approach accurately determines electronic coupling and reorganization energies, supporting Marcus theory predictions.

More Related Videos

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

9.1K
Isotopic Effect in Double Proton Transfer Process of Porphycene Investigated by Enhanced QM/MM Method
05:51

Isotopic Effect in Double Proton Transfer Process of Porphycene Investigated by Enhanced QM/MM Method

Published on: July 19, 2019

6.8K

Related Experiment Videos

Last Updated: Mar 29, 2026

Vibrational Spectra of a N719-Chromophore/Titania Interface from Empirical-Potential Molecular-Dynamics Simulation, Solvated by a Room Temperature Ionic Liquid
08:54

Vibrational Spectra of a N719-Chromophore/Titania Interface from Empirical-Potential Molecular-Dynamics Simulation, Solvated by a Room Temperature Ionic Liquid

Published on: January 25, 2020

6.1K
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

9.1K
Isotopic Effect in Double Proton Transfer Process of Porphycene Investigated by Enhanced QM/MM Method
05:51

Isotopic Effect in Double Proton Transfer Process of Porphycene Investigated by Enhanced QM/MM Method

Published on: July 19, 2019

6.8K

Area of Science:

  • Computational Chemistry
  • Quantum Chemistry
  • Theoretical Chemistry

Background:

  • Valence Bond (VB) theory conventionally defines electron-localized resonance states.
  • The block-localized wave function (BLW) method offers a simplified and efficient VB approach.
  • Understanding charge and hole transfer reactions is crucial in various chemical and biological processes.

Purpose of the Study:

  • To propose a novel BLW-based two-state model for investigating charge/hole transfer reactions.
  • To derive electronic coupling and reorganization energies from first principles using the BLW method.
  • To validate the model's performance with pilot applications and compare results with Marcus theory.

Main Methods:

  • Utilizing the block-localized wave function (BLW) method within a two-state model framework.
  • Performing ab initio calculations to determine electronic coupling and reorganization energies.
  • Applying the model to electron/hole transfer scenarios between phenyl ring systems.

Main Results:

  • Established a good exponential correlation between electronic coupling energy and donor-acceptor distance.
  • Observed minimal geometric dependency for the inner-sphere reorganization energy.
  • Confirmed Marcus theory's assumption that the thermal electron transfer barrier is one-quarter of the reorganization energy.

Conclusions:

  • The proposed BLW-based two-state approach is effective for ab initio calculation of charge transfer parameters.
  • The method provides accurate electronic coupling and reorganization energies, crucial for Marcus-Hush model studies.
  • Results support the theoretical underpinnings of Marcus theory for electron transfer processes.