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

NMR Spectroscopy: Spin–Spin Coupling01:08

NMR Spectroscopy: Spin–Spin Coupling

The spin state of an NMR-active nucleus can have a slight effect on its immediate electronic environment. This effect propagates through the intervening bonds and affects the electronic environments of NMR-active nuclei up to three bonds away; occasionally, even farther. This phenomenon is called spin–spin coupling or J-coupling. Coupling interactions are mutual and result in small changes in the absorption frequencies of both nuclei involved. While nuclei of the same element are involved in...
Spin–Spin Coupling: Three-Bond Coupling (Vicinal Coupling)01:22

Spin–Spin Coupling: Three-Bond Coupling (Vicinal Coupling)

Vicinal or three-bond coupling is commonly observed between protons attached to adjacent carbons. Here, nuclear spin information is primarily transferred via electron spin interactions between adjacent C‑H bond orbitals. This generally favors the antiparallel arrangement of spins, so 3J values are usually positive.
The extent of coupling depends on the C‑C bond length, the two H‑C‑C angles, any electron-withdrawing substituents, and the dihedral angle between the involved orbitals. The...
Spin–Spin Coupling Constant: Overview01:08

Spin–Spin Coupling Constant: Overview

In bromoethane, the three methyl protons are coupled to the two methylene protons that are three bonds away. In accordance with the n+1 rule, the signal from the methyl protons is split into three peaks with 1:2:1 relative intensities. The methylene protons appear as a quartet, with the relative intensities of 1:3:3:1.
Qualitatively, any spin plus-half nucleus polarizes the spins of its electrons to the minus-half state. Consequently, the paired electron in the hydrogen–carbon bond must have a...
¹H NMR Signal Multiplicity: Splitting Patterns01:13

¹H NMR Signal Multiplicity: Splitting Patterns

When protons A and X are coupled, their nuclear spin energy levels are slightly modified. This is because the energy required to excite proton A to a spin state parallel to proton X is slightly different from the energy required for it to become anti-parallel to spin X. Consequently, there are two possible excitation frequencies for A (A1 and A2), depending on the spin state of X, and vice versa. The mutual nature of coupling implies that the difference between frequencies A1 and A2, indicated...
Coupled Reactions01:17

Coupled Reactions

Cellular processes such as building and breaking down complex molecules occur through stepwise chemical reactions. Some of these chemical reactions are spontaneous and release energy, whereas others require energy to proceed. Cells often couple the energy-releasing reaction with the energy-requiring one to carry out important cell functions. 
Energy in adenosine triphosphate or ATP molecules is easily accessible to do work. ATP powers the majority of energy-requiring cellular reactions. Cells...
Spin–Spin Coupling: Two-Bond Coupling (Geminal Coupling)01:20

Spin–Spin Coupling: Two-Bond Coupling (Geminal Coupling)

Two NMR-active nuclei bonded to a central atom can be involved in geminal or two-bond coupling. Geminal coupling is commonly seen between diastereotopic protons in chiral molecules and unsymmetrical alkenes, among others.
The central atom need not be NMR-active because its electrons are affected by the electron polarization of the spin-active atoms. However, spin information is transmitted less effectively than in one-bond coupling, and 2J values are usually weaker than 1J values. The energy of...

You might also read

Related Articles

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

Sort by
Same author

Protein-Solvent Interface Controls Proton-Coupled Reactivity in Cryptochrome 4a.

Journal of the American Chemical Society·2026
Same author

Extended Lagrangian molecular dynamics on vibronic surfaces in the nuclear-electronic orbital framework.

The Journal of chemical physics·2026
Same author

Capturing nuclear quantum effects in high-pressure superconducting hydrides and ice with nuclear-electronic orbital theory.

Proceedings of the National Academy of Sciences of the United States of America·2026
Same author

Proton-Coupled Electron and Energy Transfer in Molecular Triads.

Accounts of chemical research·2026
Same author

Nuclear-electronic orbital quasiclassical trajectory method for vibrational spectroscopy.

The Journal of chemical physics·2026
Same author

Initialization with a Fock state cavity mode in real-time nuclear-electronic orbital polariton dynamics.

The Journal of chemical physics·2026

Related Experiment Video

Updated: May 25, 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

General Expression for Vibronic Coupling in Proton-Coupled Energy Transfer.

Kai Cui1, Sharon Hammes-Schiffer1

  • 1Department of Chemistry, Princeton University, Princeton, New Jersey 08544, United States.

Journal of Chemical Theory and Computation
|May 24, 2026
PubMed
Summary
This summary is machine-generated.

We derived an analytical expression for vibronic coupling in proton-coupled energy transfer (PCEnT). This new theory quantifies direct and indirect interactions, crucial for understanding energy transfer mechanisms in chemical reactions.

More Related Videos

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

Proton Transfer and Protein Conformation Dynamics in Photosensitive Proteins by Time-resolved Step-scan Fourier-transform Infrared Spectroscopy
10:03

Proton Transfer and Protein Conformation Dynamics in Photosensitive Proteins by Time-resolved Step-scan Fourier-transform Infrared Spectroscopy

Published on: June 27, 2014

Related Experiment Videos

Last Updated: May 25, 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

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

Proton Transfer and Protein Conformation Dynamics in Photosensitive Proteins by Time-resolved Step-scan Fourier-transform Infrared Spectroscopy
10:03

Proton Transfer and Protein Conformation Dynamics in Photosensitive Proteins by Time-resolved Step-scan Fourier-transform Infrared Spectroscopy

Published on: June 27, 2014

Area of Science:

  • Physical Chemistry
  • Quantum Chemistry
  • Spectroscopy

Background:

  • Proton-coupled energy transfer (PCEnT) couples electronic excitation energy transfer with proton transfer.
  • Nonadiabatic PCEnT theory describes these processes via transitions between electron-proton vibronic states.
  • The rate constant in PCEnT is proportional to the square of the vibronic coupling.

Purpose of the Study:

  • To derive an analytical expression for the diabatic vibronic coupling in PCEnT processes.
  • To analyze the contributions of direct and indirect coupling to the total vibronic coupling.
  • To provide a general method for calculating vibronic couplings in PCEnT.

Main Methods:

  • Derivation of an analytical expression for diabatic vibronic coupling.
  • Inclusion of both direct (Coulomb, exchange) and indirect (virtual states) interactions.
  • Application to an anthracene-phenol-pyridine triad system.

Main Results:

  • The derived expression encompasses direct and indirect vibronic coupling terms.
  • These terms can interfere constructively or destructively, influencing PCEnT rates.
  • For the model triad, indirect coupling is significant compared to direct coupling across various distances.

Conclusions:

  • The developed theory provides a comprehensive description of vibronic coupling in PCEnT.
  • The interplay between direct and indirect coupling dictates the dominant energy transfer mechanism (Förster, Dexter, or general).
  • This work enables accurate calculation of vibronic couplings and rate constants for diverse PCEnT systems.