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

Molecular Geometry and Dipole Moments02:36

Molecular Geometry and Dipole Moments

13.5K
The VSEPR theory can be used to determine the electron pair geometries and molecular structures as follows:
13.5K
π Molecular Orbitals of the Allyl Cation and Anion01:18

π Molecular Orbitals of the Allyl Cation and Anion

3.4K
An allyl group is a three-carbon conjugated system where the sp³-hybridized allylic carbon is bonded to a CH=CH2 group via a single bond. Allyl anions can be obtained by treating propene with a strong base that can deprotonate methyl groups. Allyl cations are formed as intermediates during substitution reactions involving allylic halides. In both cases, the hybridization of the allylic carbon changes from sp3 to sp2, giving rise to a carbon chain with three sp2-hybridized carbons, each...
3.4K
¹H NMR: Complex Splitting01:13

¹H NMR: Complex Splitting

1.7K
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...
1.7K
Bond Polarity, Dipole Moment, and Percent Ionic Character02:48

Bond Polarity, Dipole Moment, and Percent Ionic Character

28.5K
Bond Polarity
28.5K
Mass Analyzers: Common Types01:19

Mass Analyzers: Common Types

1.9K
The quadrupole mass analyzer consists of four cylindrical metal rods arranged in a diamond carrying a DC voltage and a radio-frequency AC voltage. The motion of ions through the quadrupole depends on the field strength, causing only ions of a certain m/z to resonate successfully and strike the detector at a given field strength. Though the transmission rate for these analyzers is high, the exact elemental composition of the sample is not determined because of low resolution; however, they are...
1.9K
Spin–Spin Coupling: Three-Bond Coupling (Vicinal Coupling)01:22

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

1.3K
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...
1.3K

You might also read

Related Articles

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

Sort by
Same author

A Benzonitrile-Based Sodium Coordination Polymer with UV-Absorbing Properties: Synthesis, Characterization, Crystallography, and Thin-Film Preparations.

Inorganic chemistry·2026
Same author

A Molecular Descriptor-Based Analysis of Organic Compounds and Designing New Promising Candidates by Machine Learning.

ACS omega·2026
Same author

Hierarchical poly(2-aminothiophenol)/Co-Ni heterostructures with nanoflake-nanoneedle architecture for high-performance supercapacitors.

RSC advances·2026
Same author

A Machine Learning Quest to Design Molecular Graph Fingerprints of Organic Chromophores for Adjusting Photoluminescent Quantum Yields.

ACS omega·2026
Same author

Engineering an Ag/CuO/g-C<sub>3</sub>N<sub>4</sub> heterojunction for high-efficiency solar-to-hydrogen conversion.

Physical chemistry chemical physics : PCCP·2026
Same author

Exploring the structural basis of organic compounds by predicting experimental IR peaks: a machine learning analysis.

Journal of molecular graphics & modelling·2026

Related Experiment Video

Updated: Apr 28, 2026

Ion Mobility-Mass Spectrometry Techniques for Determining the Structure and Mechanisms of Metal Ion Recognition and Redox Activity of Metal Binding Oligopeptides
11:04

Ion Mobility-Mass Spectrometry Techniques for Determining the Structure and Mechanisms of Metal Ion Recognition and Redox Activity of Metal Binding Oligopeptides

Published on: September 7, 2019

8.3K

Building molecular C10-π-cationic interaction systems for reporting quadrupole moments basis.

Abrar U Hassan1, Sajjad H Sumrra2, Mamduh J Aljaafreh3

  • 1Department of Chemistry, University of Gujrat, Gujrat-50700, Punjab, Pakistan. hassanabrar2016@gmail.com.

Journal of Molecular Modeling
|April 27, 2026
PubMed
Summary
This summary is machine-generated.

Computational studies reveal that doping C10 molecules with alkali and alkaline earth metals significantly enhances nonlinear optical (NLO) properties. Sodium doping in Na@C10 dramatically increases hyperpolarizability, while magnesium doping in Mg@C10 leads to extreme reactivity.

Keywords:
Charge densityDFTHyperpolarizabilityQuadrupole momentsπ–cation interaction

More Related Videos

Measurement of Ultrafast Vibrational Coherences in Polyatomic Radical Cations with Strong-Field Adiabatic Ionization
08:22

Measurement of Ultrafast Vibrational Coherences in Polyatomic Radical Cations with Strong-Field Adiabatic Ionization

Published on: August 6, 2018

6.5K
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

5.0K

Related Experiment Videos

Last Updated: Apr 28, 2026

Ion Mobility-Mass Spectrometry Techniques for Determining the Structure and Mechanisms of Metal Ion Recognition and Redox Activity of Metal Binding Oligopeptides
11:04

Ion Mobility-Mass Spectrometry Techniques for Determining the Structure and Mechanisms of Metal Ion Recognition and Redox Activity of Metal Binding Oligopeptides

Published on: September 7, 2019

8.3K
Measurement of Ultrafast Vibrational Coherences in Polyatomic Radical Cations with Strong-Field Adiabatic Ionization
08:22

Measurement of Ultrafast Vibrational Coherences in Polyatomic Radical Cations with Strong-Field Adiabatic Ionization

Published on: August 6, 2018

6.5K
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

5.0K

Area of Science:

  • Computational Chemistry
  • Materials Science
  • Nonlinear Optics (NLO)

Background:

  • Supramolecular π-cation interactions are explored to enhance nonlinear optical (NLO) properties.
  • Molecular C10 systems doped with alkali (Li, Na, K) and alkaline earth metals (Be, Mg, Ca) were investigated.

Purpose of the Study:

  • To computationally quantify the effects of metal doping on the quadrupole moments and hyperpolarizabilities (β0) of C10 systems.
  • To understand the charge redistribution mechanisms and their impact on NLO properties and reactivity.

Main Methods:

  • Density Functional Theory (DFT) calculations using PBE-D3/def2-TZVP level.
  • Electronic spectra evaluated via Time-Dependent DFT (TD-DFT).
  • Computation of quadrupole moments (Qzz), polarizabilities (α), hyperpolarizabilities (β), transition density matrix (TDM), hole-electron overlap, and charge density difference (CDD).

Main Results:

  • Undoped C10 shows high stability with negligible NLO response.
  • Na@C10 exhibits the highest hyperpolarizability (β0 = 17,105 a.u.) and quadrupole distortion.
  • Mg@C10 displays the lowest energy gap (Eg = 0.19 eV), indicating extreme reactivity, with moderate optical response.
  • K@C10 shows minimal enhancement, while Ca@C10 demonstrates a distinct charge redistribution mechanism.

Conclusions:

  • Metal doping significantly alters the electronic structure and NLO properties of C10 systems.
  • Na and Mg doping show promising potential for developing advanced NLO materials.
  • Global reactivity parameters confirm enhanced softness and reduced ionization potentials upon doping.