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

Dynamic Equilibrium02:20

Dynamic Equilibrium

63.4K
A reversible chemical reaction represents a chemical process that proceeds in both forward (left to right) and reverse (right to left) directions. When the rates of the forward and reverse reactions are equal, the concentrations of the reactant and product species remain constant over time and the system is at equilibrium. A special double arrow is used to emphasize the reversible nature of the reaction. The relative concentrations of reactants and products in equilibrium systems vary greatly;...
63.4K
Hess's Law03:40

Hess's Law

44.1K
There are two ways to determine the amount of heat involved in a chemical change: measure it experimentally, or calculate it from other experimentally determined enthalpy changes. Some reactions are difficult, if not impossible, to investigate and make accurate measurements for experimentally. And even when a reaction is not hard to perform or measure, it is convenient to be able to determine the heat involved in a reaction without having to perform an experiment.
44.1K
¹H NMR of Labile Protons: Deuterium (²H) Substitution00:48

¹H NMR of Labile Protons: Deuterium (²H) Substitution

1.0K
This lesson illustrates the role of deuterium substitution in simplifying the NMR spectrum of compounds comprising labile protons. One method employed is the use of deuterium. Amongst the three isotopes of hydrogen, deuterium (2H) has a nucleus composed of one proton and one neutron. When the D2O solvent is added to a pure dry ethanol solution, its labile proton is substituted with deuterium.
1.0K
Atomic Nuclei: Nuclear Spin State Population Distribution01:14

Atomic Nuclei: Nuclear Spin State Population Distribution

1.7K
Near absolute zero temperatures, in the presence of a magnetic field, the majority of nuclei prefer the lower energy spin-up state to the higher energy spin-down state. As temperatures increase, the energy from thermal collisions distributes the spins more equally between the two states. The Boltzmann distribution equation gives the ratio of the number of spins predicted in the spin −½ (N−) and spin +½ (N+) states.
1.7K
The Bohr Model02:18

The Bohr Model

67.8K
Following the work of Ernest Rutherford and his colleagues in the early twentieth century, the picture of atoms consisting of tiny dense nuclei surrounded by lighter and even tinier electrons continually moving about the nucleus was well established. This picture was called the planetary model since it pictured the atom as a miniature “solar system” with the electrons orbiting the nucleus like planets orbiting the sun. The simplest atom is hydrogen, consisting of a single proton as...
67.8K
Nuclear Overhauser Enhancement (NOE)01:06

Nuclear Overhauser Enhancement (NOE)

1.3K
Irradiation of a spin-active nucleus causes an increase or decrease in the signal intensity of neighboring nuclei that are not necessarily chemically bonded or involved in J-coupling. This phenomenon, called the nuclear Overhauser enhancement (NOE), results from through-space interactions between the nuclear spins. The NOE effect decreases with increasing internuclear distance and is generally not observed beyond 4 angstroms. In NOE, dipole-dipole interactions between neighboring spin-active...
1.3K

You might also read

Related Articles

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

Sort by
Same author

Quantum Trajectory Mean-Field Method Extended for Simulating Laser Field-Induced Nonadiabatic Dynamics.

The journal of physical chemistry letters·2026
Same author

Ultrafast Excited-State Dynamics and Two-Photon Near-Infrared Induced Photodynamic Therapy Performance of 5‑Phenylethynyl-4-thiouridine.

JACS Au·2026
Same author

Accelerating Excited-State Calculations of Large Systems with Restricted Boltzmann Machines.

Journal of chemical theory and computation·2026
Same author

Aromatic Residues Tune Excited-State Proton-Coupled Electron Transfer in BLUF Domains: Insights from CASPT2/MM Calculations.

The journal of physical chemistry letters·2026
Same author

Photocatalytic C-C Coupling by a Au(I) Complex: Mechanistic Elucidation and SET Modulation.

JACS Au·2026
Same author

Mechanistic Insights into the Photodecarboxylation of the Pyruvate Anion in an Aqueous Environment.

The journal of physical chemistry letters·2026

Related Experiment Video

Updated: May 4, 2026

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

5.8K

Nonequilibrium H/D isotope effects from trajectory-based nonadiabatic dynamics.

Lasse Spörkel1, Ganglong Cui, Axel Koslowski

  • 1Max-Planck-Institut für Kohlenforschung , Kaiser-Wilhelm-Platz 1, 45470 Mülheim an der Ruhr, Germany.

The Journal of Physical Chemistry. A
|December 17, 2013
PubMed
Summary

This study demonstrates that nonadiabatic dynamics simulations can accurately predict hydrogen/deuterium isotope effects in excited-state proton transfer. These findings align with experimental data, advancing theoretical understanding of photochemical processes.

More Related Videos

Analyzing Protein Dynamics Using Hydrogen Exchange Mass Spectrometry
11:37

Analyzing Protein Dynamics Using Hydrogen Exchange Mass Spectrometry

Published on: November 29, 2013

17.8K
A Hydrogen-Deuterium Exchange Mass Spectrometry HDX-MS Platform for Investigating Peptide Biosynthetic Enzymes
11:32

A Hydrogen-Deuterium Exchange Mass Spectrometry HDX-MS Platform for Investigating Peptide Biosynthetic Enzymes

Published on: May 4, 2020

7.5K

Related Experiment Videos

Last Updated: May 4, 2026

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

5.8K
Analyzing Protein Dynamics Using Hydrogen Exchange Mass Spectrometry
11:37

Analyzing Protein Dynamics Using Hydrogen Exchange Mass Spectrometry

Published on: November 29, 2013

17.8K
A Hydrogen-Deuterium Exchange Mass Spectrometry HDX-MS Platform for Investigating Peptide Biosynthetic Enzymes
11:32

A Hydrogen-Deuterium Exchange Mass Spectrometry HDX-MS Platform for Investigating Peptide Biosynthetic Enzymes

Published on: May 4, 2020

7.5K

Area of Science:

  • Chemical Physics
  • Theoretical Chemistry
  • Photochemistry

Background:

  • Excited-state kinetic isotope effects are challenging to model theoretically.
  • Transition state theory is effective for ground-state effects but less so for excited states.
  • Nonequilibrium isotope effects in excited states require advanced simulation techniques.

Purpose of the Study:

  • To investigate nonequilibrium H/D isotope effects in excited-state proton transfer (ESIPT).
  • To validate trajectory-based nonadiabatic dynamics simulations against experimental data.
  • To explore the photodynamics of 7-(2-pyridyl)indole (7PyIn) and its deuterated analogue (7PyIn-D).

Main Methods:

  • Utilized high-level electronic structure calculations (MS-CASPT2, DFT/MRCI, TDDFT).
  • Employed full-dimensional OM2/MRCI-based nonadiabatic dynamics simulations.
  • Analyzed 1367 surface-hopping trajectories for 7PyIn and 7PyIn-D.

Main Results:

  • Simulations successfully reproduced experimental H/D isotope effects for ESIPT and excited-state decay.
  • Demonstrated significant differences in the dynamical behavior between 7PyIn and 7PyIn-D.
  • Observed consistency between computed isotope effects and femtosecond spectroscopy experiments.

Conclusions:

  • Trajectory-based nonadiabatic dynamics simulations are capable of modeling excited-state nonequilibrium isotope effects.
  • The study provides a robust theoretical framework for understanding photochemical isotope effects.
  • Temperature fluctuations can influence the photodynamics of the studied molecules.