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

Hybridization of Atomic Orbitals I03:24

Hybridization of Atomic Orbitals I

68.5K
The mathematical expression known as the wave function, ψ, contains information about each orbital and the wavelike properties of electrons in an isolated atom. When atoms are bound together in a molecule, the wave functions combine to produce new mathematical descriptions that have different shapes. This process of combining the wave functions for atomic orbitals is called hybridization and is mathematically accomplished by the linear combination of atomic orbitals. The new orbitals that...
68.5K
Hydroboration-Oxidation of Alkenes03:08

Hydroboration-Oxidation of Alkenes

11.8K
In addition to the oxymercuration–demercuration method, which converts the alkenes to alcohols with Markovnikov orientation, a complementary hydroboration-oxidation method yields the anti-Markovnikov product. The hydroboration reaction, discovered in 1959 by H.C. Brown, involves the addition of a B–H bond of borane to an alkene giving an organoborane intermediate. The oxidation of this intermediate with basic hydrogen peroxide forms an alcohol.
11.8K
VSEPR Theory and the Effect of Lone Pairs04:01

VSEPR Theory and the Effect of Lone Pairs

53.6K
Effect of Lone Pairs of Electrons on Molecule Geometry
53.6K
Crystal Field Theory - Octahedral Complexes02:58

Crystal Field Theory - Octahedral Complexes

31.2K
Crystal Field Theory
To explain the observed behavior of transition metal complexes (such as colors), a model involving electrostatic interactions between the electrons from the ligands and the electrons in the unhybridized d orbitals of the central metal atom has been developed. This electrostatic model is crystal field theory (CFT). It helps to understand, interpret, and predict the colors, magnetic behavior, and some structures of coordination compounds of transition metals.
CFT focuses on...
31.2K
Regioselectivity and Stereochemistry of Hydroboration02:36

Regioselectivity and Stereochemistry of Hydroboration

9.6K
A significant aspect of hydroboration–oxidation is the regio- and stereochemical outcome of the reaction.
Hydroboration proceeds in a concerted fashion with the attack of borane on the π bond, giving a cyclic four-centered transition state. The –BH2 group is bonded to the less substituted carbon and –H to the more substituted carbon. The concerted nature requires the simultaneous addition of –H and –BH2 across the same face of the alkene giving syn stereochemistry.
9.6K
Ionic Crystal Structures02:42

Ionic Crystal Structures

18.9K
Ionic crystals consist of two or more different kinds of ions that usually have different sizes. The packing of these ions into a crystal structure is more complex than the packing of metal atoms that are the same size.
Most monatomic ions behave as charged spheres, and their attraction for ions of opposite charge is the same in every direction. Consequently, stable structures for ionic compounds result (1) when ions of one charge are surrounded by as many ions as possible of the opposite...
18.9K

You might also read

Related Articles

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

Sort by
Same author

A DFT analysis of structural and electronic modulation of Cs<sub>2</sub>AgBiX<sub>6</sub> (X = Cl, Br) <i>via</i> A-site NH<sub>4</sub> <sup>+</sup> substitution for photovoltaic applications.

RSC advances·2026
Same author

Spin-dependent scattering induced negative magnetoresistance in topological insulator Bi<sub>2</sub>Te<sub>3</sub> nanowires.

Scientific reports·2019
Same author

AA- and ABA-stacked carbon nitride (C<sub>3</sub>N<sub>4</sub>): novel photocatalytic water splitting solar-to-hydrogen energy conversion.

Physical chemistry chemical physics : PCCP·2018
Same author

Unexplored photoluminescence from bulk and mechanically exfoliated few layers of Bi<sub>2</sub>Te<sub>3</sub>.

Scientific reports·2018
Same author

Novel photocatalytic water splitting solar-to-hydrogen energy conversion: CdLa<sub>2</sub>S<sub>4</sub> and CdLa<sub>2</sub>Se<sub>4</sub> ternary semiconductor compounds.

Physical chemistry chemical physics : PCCP·2018
Same author

Role of spin-orbit interaction on the nonlinear optical response of CsPbCO<sub>3</sub>F using DFT.

Physical chemistry chemical physics : PCCP·2017

Related Experiment Video

Updated: Feb 27, 2026

Hyperspectral Imaging as a Tool to Study Optical Anisotropy in Lanthanide-Based Molecular Single Crystals
07:24

Hyperspectral Imaging as a Tool to Study Optical Anisotropy in Lanthanide-Based Molecular Single Crystals

Published on: April 14, 2020

18.7K

Two haloid borate crystals with large nonlinear optical response.

A H Reshak1, S Auluck

  • 1New Technologies - Research Centre, University of West Bohemia, Univerzitni 8, 306 14 Pilsen, Czech Republic. maalidph@yahoo.co.uk.

Physical Chemistry Chemical Physics : PCCP
|July 6, 2017
PubMed
Summary
This summary is machine-generated.

This study calculates the photophysical properties of K3B6O10X haloid borates using density functional theory. Results show good agreement with experimental data for band gaps and nonlinear optical properties, confirming their potential for optical applications.

More Related Videos

From Molecules to Materials: Engineering New Ionic Liquid Crystals Through Halogen Bonding
06:44

From Molecules to Materials: Engineering New Ionic Liquid Crystals Through Halogen Bonding

Published on: March 24, 2018

69.7K
Novel Techniques for Observing Structural Dynamics of Photoresponsive Liquid Crystals
10:35

Novel Techniques for Observing Structural Dynamics of Photoresponsive Liquid Crystals

Published on: May 29, 2018

9.3K

Related Experiment Videos

Last Updated: Feb 27, 2026

Hyperspectral Imaging as a Tool to Study Optical Anisotropy in Lanthanide-Based Molecular Single Crystals
07:24

Hyperspectral Imaging as a Tool to Study Optical Anisotropy in Lanthanide-Based Molecular Single Crystals

Published on: April 14, 2020

18.7K
From Molecules to Materials: Engineering New Ionic Liquid Crystals Through Halogen Bonding
06:44

From Molecules to Materials: Engineering New Ionic Liquid Crystals Through Halogen Bonding

Published on: March 24, 2018

69.7K
Novel Techniques for Observing Structural Dynamics of Photoresponsive Liquid Crystals
10:35

Novel Techniques for Observing Structural Dynamics of Photoresponsive Liquid Crystals

Published on: May 29, 2018

9.3K

Area of Science:

  • Solid-state chemistry
  • Computational materials science
  • Nonlinear optics

Background:

  • Noncentrosymmetric borates are promising materials for nonlinear optical (NLO) applications.
  • Understanding the photophysical properties of K3B6O10X (X = Cl or Br) is crucial for their technological development.

Purpose of the Study:

  • To theoretically investigate the photophysical properties of K3B6O10Cl and K3B6O10Br.
  • To calculate electronic band structures, optical properties, and second harmonic generation (SHG) coefficients.
  • To validate theoretical findings against available experimental data.

Main Methods:

  • Density functional theory (DFT) calculations.
  • Utilized the modified Becke-Johnson potential for electronic structure calculations.
  • Calculated band gaps, absorption coefficients, refractive indices, birefringence, and SHG coefficients.

Main Results:

  • Theoretical direct band gaps of 5.21 eV (K3B6O10Cl) and 4.85 eV (K3B6O10Br) were obtained.
  • Calculated optical properties (absorption, refractive index, birefringence) closely matched experimental values.
  • Nonzero second harmonic generation (SHG) coefficients and microscopic first hyperpolarizability were accurately predicted.

Conclusions:

  • The theoretical calculations show excellent agreement with experimental data for K3B6O10X compounds.
  • These results confirm the potential of K3B6O10X as efficient nonlinear optical materials.
  • The study provides a strong theoretical foundation for further experimental research and material design.