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

Nuclear Overhauser Enhancement (NOE)01:07

Nuclear Overhauser Enhancement (NOE)

691
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...
691
Other Nuclides: 31P, 19F, 15N NMR01:16

Other Nuclides: 31P, 19F, 15N NMR

384
Many organic, inorganic, and biological molecules contain spin-half nuclei such as nitrogen-15, fluorine-19, and phosphorus-31. As a result, NMR studies of these nuclei have found extensive applications in chemical and biological research.
While fluorine-19 and phosphorous-31 have high natural abundances (100%) and positive gyromagnetic ratios, nitrogen-15 has a low natural abundance and a negative gyromagnetic ratio. However, nitrogen-15 is still preferred over nitrogen-14 (which has a...
384
π Electron Effects on Chemical Shift: Overview01:27

π Electron Effects on Chemical Shift: Overview

1.1K
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,...
1.1K
Atomic Nuclei: Nuclear Spin State Population Distribution01:14

Atomic Nuclei: Nuclear Spin State Population Distribution

981
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.
981
Electron Affinity03:07

Electron Affinity

35.5K
The electron affinity (EA) is the energy change for adding an electron to a gaseous atom to form an anion (negative ion).
35.5K
The Aufbau Principle and Hund's Rule03:02

The Aufbau Principle and Hund's Rule

48.6K
To determine the electron configuration for any particular atom, we can build the structures in the order of atomic numbers. Beginning with hydrogen, and continuing across the periods of the periodic table, we add one proton at a time to the nucleus and one electron to the proper subshell until we have described the electron configurations of all the elements. This procedure is called the aufbau principle, from the German word aufbau (“to build up”). Each added electron occupies the...
48.6K

You might also read

Related Articles

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

Sort by
Same author

Excited-State Proton Transfer in [2,2'-Bipyridyl]-3,3'-diamine.

The journal of physical chemistry. A·2026
Same author

Excited state proton transfer in 1 : 1 complexes of 2-(oxazol-2-yl)-3-hydroxychromone with water.

Physical chemistry chemical physics : PCCP·2026
Same author

Excited state proton transfer in 2-(oxazol-2-yl)-3-hydroxychromone.

Physical chemistry chemical physics : PCCP·2025
Same author

Nuclear quantum effects in gas-phase ethylene glycol.

Physical chemistry chemical physics : PCCP·2024
Same author

Assessing Permutationally Invariant Polynomial and Symmetric Gradient Domain Machine Learning Potential Energy Surfaces for H<sub>3</sub>O<sub>2</sub><sup></sup>.

The journal of physical chemistry. A·2024
Same author

Wavepacket dynamical study of H-atom tunneling in catecholate monoanion: the role of intermode couplings and energy flow.

Physical chemistry chemical physics : PCCP·2022
Same journal

Quantum simulations of the ballistic motion of a surface adsorbate.

Physical chemistry chemical physics : PCCP·2026
Same journal

Enhancement of triplet-triplet annihilation upconversion in organically modified clay colloids.

Physical chemistry chemical physics : PCCP·2026
Same journal

What is so special about benzene? A comparison of selected carbon and silicon isomers E<sub>6</sub>H<sub>6</sub> (E = C, Si).

Physical chemistry chemical physics : PCCP·2026
Same journal

Synergistic effects of porosity and sulfur doping on hard carbon for superior sodium-ion storage.

Physical chemistry chemical physics : PCCP·2026
Same journal

Force-resolved and recurrence-based identification of dynamical heterogeneity in liquid water.

Physical chemistry chemical physics : PCCP·2026
Same journal

Thermoelectric properties of layered Bi<sub>2</sub>YO<sub>4</sub>Br: a cageless rattler host structure.

Physical chemistry chemical physics : PCCP·2026
See all related articles

Related Experiment Video

Updated: Jul 4, 2025

A New Straightforward Method for Lipophilicity logP Measurement using 19F NMR Spectroscopy
09:32

A New Straightforward Method for Lipophilicity logP Measurement using 19F NMR Spectroscopy

Published on: January 30, 2019

14.4K

Nuclear quantum effects in gas-phase 2-fluoroethanol.

Mrinal Arandhara1, Sai G Ramesh1

  • 1Department of Inorganic and Physical Chemistry, Indian Institute of Science, Bangalore 560012, India. mrinala@iisc.ac.in.

Physical Chemistry Chemical Physics : PCCP
|February 9, 2024
PubMed
Summary
This summary is machine-generated.

Nuclear quantum effects significantly impact 2-fluoroethanol

More Related Videos

Photoelectron Imaging of Anions Illustrated by 310 Nm Detachment of F&#8722;
06:53

Photoelectron Imaging of Anions Illustrated by 310 Nm Detachment of F−

Published on: July 27, 2018

8.7K
An Experimental Protocol for Femtosecond NIR/UV - XUV Pump-Probe Experiments with Free-Electron Lasers
09:49

An Experimental Protocol for Femtosecond NIR/UV - XUV Pump-Probe Experiments with Free-Electron Lasers

Published on: October 23, 2018

16.0K

Related Experiment Videos

Last Updated: Jul 4, 2025

A New Straightforward Method for Lipophilicity logP Measurement using 19F NMR Spectroscopy
09:32

A New Straightforward Method for Lipophilicity logP Measurement using 19F NMR Spectroscopy

Published on: January 30, 2019

14.4K
Photoelectron Imaging of Anions Illustrated by 310 Nm Detachment of F&#8722;
06:53

Photoelectron Imaging of Anions Illustrated by 310 Nm Detachment of F−

Published on: July 27, 2018

8.7K
An Experimental Protocol for Femtosecond NIR/UV - XUV Pump-Probe Experiments with Free-Electron Lasers
09:49

An Experimental Protocol for Femtosecond NIR/UV - XUV Pump-Probe Experiments with Free-Electron Lasers

Published on: October 23, 2018

16.0K

Area of Science:

  • Computational Chemistry
  • Molecular Dynamics
  • Quantum Mechanics

Background:

  • 2-Fluoroethanol exhibits five conformations due to torsional motions.
  • The lowest energy conformer is gauche along both FCCO and HOCC dihedrals.
  • Understanding nuclear quantum effects (NQEs) is crucial for accurate molecular descriptions.

Purpose of the Study:

  • To investigate the influence of NQEs on the structural parameters of 2-fluoroethanol's lowest energy conformer.
  • To explore the impact of NQEs on the intramolecular free energy landscape and infrared spectrum.
  • To develop a comprehensive understanding of quantum effects in molecular systems.

Main Methods:

  • Development of a full-dimensional potential energy surface using the reaction surface Hamiltonian framework.
  • Path integral molecular dynamics simulations at various temperatures.
  • Analysis of structural parameters, free energy landscapes, and infrared spectra.

Main Results:

  • NQEs significantly alter structural parameters and the free energy landscape of 2-fluoroethanol.
  • A notable reduction in the torsional barrier near the cis region was observed at low temperatures.
  • Inclusion of NQEs is essential for accurate prediction of experimental infrared band positions.

Conclusions:

  • Nuclear quantum effects play a critical role in determining the conformational behavior and spectroscopic properties of 2-fluoroethanol.
  • Path integral simulations provide valuable insights into the manifestation of quantum phenomena in molecules.
  • Accurate theoretical modeling requires the explicit inclusion of NQEs for precise agreement with experimental data.