Search research articles

Related Concept Videos

VSEPR Theory

VSEPR Theory

Valence shell electron-pair repulsion theory (VSEPR theory) enables us to predict the molecular structure around a central atom from an examination of the number of bonds and lone electron pairs in its Lewis structure. The VSEPR model assumes that electron pairs in the valence shell of a central atom will adopt an arrangement that minimizes repulsions between these electron pairs by maximizing the distance between them. The electrons in the valence shell of a central atom form either bonding...

Molecular Geometry and Dipole Moments

Molecular Geometry and Dipole Moments

The VSEPR theory can be used to determine the electron pair geometries and molecular structures as follows:

Molecular Shapes

Molecular Shapes

Molecules have characteristic shapes that are crucial for their function. The arrangement of various electron groups around the central atom dictates their molecular geometry. Electron pairs in the valence shell of a central atom will adopt an arrangement that minimizes repulsions between the electron pairs by maximizing the distance between them. The valence electrons form either bonding pairs, located primarily between bonded atoms, or lone pairs.
Two regions of electron density in a diatomic...

VSEPR Theory and the Effect of Lone Pairs

VSEPR Theory and the Effect of Lone Pairs

Effect of Lone Pairs of Electrons on Molecule Geometry

Molecular Orbital Theory II

Molecular Orbital Theory II

Molecular Orbital Energy Diagrams

Bond Energies and Bond Lengths

Bond Energies and Bond Lengths

Stable molecules exist because covalent bonds hold the atoms together. The strength of a covalent bond is measured by the energy required to break it, that is, the energy necessary to separate the bonded atoms. Separating any pair of bonded atoms requires energy — the stronger a bond, the greater the energy required to break it.

You might also read

Related Articles

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

Sort by

Same author

<i>Acanthamoeba castellanii</i>: Non-Steroidal Anti-Inflammatory Drugs Affect Adhesion, Motility, and Encystment, Suggesting a Link with a gp63-like Protein Candidate.

Pathogens (Basel, Switzerland)·2026

Same author

Lightweight Convolutional Neural Network with Efficient Channel Attention Mechanism for Real-Time Facial Emotion Recognition in Embedded Systems.

Sensors (Basel, Switzerland)·2025

Same author

Development of Acellular Hepatic Scaffolds Through a Low-Cost Gravity-Assisted Perfusion Decellularization Method.

Biomimetics (Basel, Switzerland)·2025

Same author

A Comparative Evaluation of Meta-Learning Models for Few-Shot Chest X-Ray Disease Classification.

Diagnostics (Basel, Switzerland)·2025

Same author

Smart Dairy Farming: A Mobile Application for Milk Yield Classification Tasks.

Animals : an open access journal from MDPI·2025

Same author

O-prenylchalcones inhibit cell proliferation and activate apoptosis by inducing mitochondrial dysfunction in gastric cancer cells.

Discover oncology·2025

Same journal

Discovery of novel cinnamic acid derivatives with anti-Helicobacter pylori mechanism.

Molecular diversity·2026

Same journal

Tetrapeptide inhibitors of BACE-1 revealed by combined data-driven screening and physics-based free-energy refinement.

Molecular diversity·2026

Same journal

A cheminformatics and DFT exploration of a brominated sulfonamide with nonlinear optical response and preliminary in silico bioactivity assessment.

Molecular diversity·2026

Same journal

Triazoles as enzyme inhibitors: synthetic advances, mechanism of action, molecular docking studies and structure-activity relationships.

Molecular diversity·2026

Same journal

Synthesis of 9H-furo[2,3-f]chromenes using multicomponent reactions of euparin: investigation of biological activity.

Molecular diversity·2026

Same journal

Discovery of novel perillyl and myrtenyl nucleobase conjugates as dual anti-Alzheimer and antimicrobial agents.

Molecular diversity·2026

See all related articles

ABOUT JoVE

Overview Leadership Blog JoVE Help Center

AUTHORS

Publishing Process Editorial Board Scope & Policies Peer Review FAQ Submit

LIBRARIANS

Testimonials Subscriptions Access Resources Library Advisory Board FAQ

RESEARCH

JoVE Journal Methods Collections JoVE Encyclopedia of Experiments Archive

EDUCATION

JoVE Core JoVE Business JoVE Science Education JoVE Lab Manual Faculty Resource Center Faculty Site

Terms & Conditions of Use

Search research articles

Related Experiment Video

Updated: Jun 18, 2025

Computation of Atmospheric Concentrations of Molecular Clusters from ab initio Thermochemistry

Computation of Atmospheric Concentrations of Molecular Clusters from ab initio Thermochemistry

Published on: April 8, 2020

MolGC: molecular geometry comparator algorithm for bond length mean absolute error computation on molecules.

Javier Camarillo-Cisneros¹, Graciela Ramirez-Alonso², Carlos Arzate-Quintana¹

¹Computational Chemistry Physics Laboratory, Facultad de Medicina y Ciencias Biomedicas, Universidad Autonoma de Chihuahua, Campus II, 31125, Chihuahua, Mexico.

Molecular Diversity

|August 3, 2024

Summary

This summary is machine-generated.

MolGC automates molecular geometry comparison using Density Functional Theory (DFT) data. This tool accurately compares bond lengths, reducing errors in computational chemistry research.

Keywords:

Automated geometry assessment Bond length analysis Computational chemistry DFT Mean absolute error Molecular geometry comparison

More Related Videos

Curation of Computational Chemical Libraries Demonstrated with Alpha-Amino Acids

Curation of Computational Chemical Libraries Demonstrated with Alpha-Amino Acids

Published on: April 13, 2022

High Precision FRET at Single-molecule Level for Biomolecule Structure Determination

High Precision FRET at Single-molecule Level for Biomolecule Structure Determination

Published on: May 13, 2017

Related Experiment Videos

Last Updated: Jun 18, 2025

Computation of Atmospheric Concentrations of Molecular Clusters from ab initio Thermochemistry

Computation of Atmospheric Concentrations of Molecular Clusters from ab initio Thermochemistry

Published on: April 8, 2020

Curation of Computational Chemical Libraries Demonstrated with Alpha-Amino Acids

Curation of Computational Chemical Libraries Demonstrated with Alpha-Amino Acids

Published on: April 13, 2022

High Precision FRET at Single-molecule Level for Biomolecule Structure Determination

High Precision FRET at Single-molecule Level for Biomolecule Structure Determination

Published on: May 13, 2017

Area of Science:

Computational Chemistry
Materials Science
Quantum Chemistry

Background:

Density Functional Theory (DFT) is crucial for studying molecular and crystal properties.
Comparing DFT-optimized geometries with experimental data is challenging due to manual, error-prone processes.
A need exists for automated tools to compare molecular structures derived from different theoretical levels.

Purpose of the Study:

To introduce MolGC, a Molecular Geometry Comparator algorithm.
To automate the comparison of molecular geometries obtained from various DFT calculations.
To provide accurate bond length comparisons and enhanced visualization tools.

Main Methods:

MolGC calculates the mean absolute error (MAE) of bond lengths.
Integrates data from diverse DFT software packages.
Employs advanced graph labeling for accurate bond identification.
Offers interactive and customizable geometry visualizations.

Main Results:

MolGC achieves a 98.91% average rate in correct bond label assignments on an antibiotics dataset.
Demonstrates effectiveness in comparing molecular bond lengths across varying complexities.
Provides automated, statistically summarized MAE computations.

Conclusions:

MolGC offers an automated solution for comparing molecular geometries from DFT.
The algorithm enhances accuracy and efficiency in computational chemistry research.
MolGC facilitates more reliable comparisons between theoretical and experimental molecular structures.