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Related Concept Videos

Chemical Bonds02:40

Chemical Bonds


Atoms participate in a chemical bond formation to acquire a completed valence-shell electron configuration similar to that of the noble gas nearest to it in atomic number. Ionic, covalent, and metallic bonds are some of the important types of chemical bonds. Bond energy and bond length determine the strength of a chemical bond.
Types of Chemical Bonds
An ionic bond is formed due to electrostatic attraction between cations and anions. Often, the ions are formed by the transfer of electrons from...
MO Theory and Covalent Bonding02:40

MO Theory and Covalent Bonding

The molecular orbital theory describes the distribution of electrons in molecules in a manner similar to the distribution of electrons in atomic orbitals. The region of space in which a valence electron in a molecule is likely to be found is called a molecular orbital. Mathematically, the linear combination of atomic orbitals (LCAO) generates molecular orbitals. Combinations of in-phase atomic orbital wave functions result in regions with a high probability of electron density, while...
Molecular Orbital Theory II03:51

Molecular Orbital Theory II

Molecular Orbital Energy Diagrams
Introduction to Chemical Bonds01:01

Introduction to Chemical Bonds

Chemical Bonds
The electrons of the outermost energy level determine the energetic stability of the atom and its tendency to form chemical bonds with other atoms. The innermost electron shell has a maximum capacity of two electrons, but the next two electron shells can each have a maximum of eight electrons. This is known as the octet rule, which states that, with the exception of the innermost shell, atoms are most stable energetically when they have eight electrons in their valence shell, the...
Types of Chemical Bonds02:37

Types of Chemical Bonds

Chemical bonding theories were pioneered by American chemist Gilbert N. Lewis. He developed a model called the Lewis model to explain the type and formation of different bonds. Chemical bonding is central to chemistry; it explains how atoms or ions bond together to form molecules. It explains why some bonds are strong and others are weak, or why one carbon bonds with two oxygens and not three; why water is H2O and not H4O.
Types of Chemical Bonds02:37

Types of Chemical Bonds

Chemical bonding theories were pioneered by American chemist Gilbert N. Lewis. He developed a model called the Lewis model to explain the type and formation of different bonds. Chemical bonding is central to chemistry; it explains how atoms or ions bond together to form molecules. It explains why some bonds are strong and others are weak, or why one carbon bonds with two oxygens and not three; why water is H2O and not H4O.

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Related Experiment Video

Updated: Jun 24, 2026

Thermochemical Studies of Ni(II) and Zn(II) Ternary Complexes Using Ion Mobility-Mass Spectrometry
16:11

Thermochemical Studies of Ni(II) and Zn(II) Ternary Complexes Using Ion Mobility-Mass Spectrometry

Published on: June 8, 2022

Density functionals of chemical bonding.

Mihai V Putz1

  • 1Laboratory of Computational and Structural Physical Chemistry, Chemistry Department, West University of Timişoara, Pestalozzi Street No.16, Timişoara, RO-300115, Romania.

International Journal of Molecular Sciences
|March 28, 2009
PubMed
Summary
This summary is machine-generated.

Density functional theory explains electron behavior in many-electronic systems. Energy functionals and electronic localization functions offer insights into chemical structure and bonding across atomic, molecular, and solid-state levels.

Keywords:
QSPRchemical hardnesscorrelation energydensity functional theoryelectronegativityelectronic localization functionexchange energyexchange-correlation energykinetic energy

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Area of Science:

  • Quantum Chemistry
  • Computational Chemistry
  • Materials Science

Background:

  • Density functional theory (DFT) is a fundamental quantum mechanical method for studying electronic structure.
  • Understanding the role of energy functionals and electronic localization is crucial for predicting chemical properties.

Purpose of the Study:

  • To review the behavior of electrons in many-electronic systems using energy density functionals.
  • To explore the interplay between energy functionals, electronic localization functions, and chemical bonding.
  • To analyze various density functionals and their relationship with atomic/molecular properties.

Main Methods:

  • Application of basic physico-chemical concepts of density functional theory.
  • Discussion of Becke-Edgecombe and Markovian electronic localization functions.
  • Analytical survey of kinetic, exchange, and correlation density functionals.
  • Quantitative structure-property relationship (QSPR) analysis using electronegativity and chemical hardness.

Main Results:

  • Energy functionals and electronic localization functions provide a comprehensive description of electronic structures and chemical bonds.
  • Analysis covers atomic, molecular, and solid-state levels.
  • Hierarchy of energy functionals is formulated based on correlation with chemical indices.

Conclusions:

  • Density functional theory offers powerful tools for understanding electron behavior and chemical bonding.
  • Electronic localization functions are key to elucidating chemical structure and interactions.
  • QSPR analysis helps in ranking and understanding the performance of different density functionals.