Related Experiment Video
Updated: Sep 19, 2025
14:44
Structure and Coordination Determination of Peptide-metal Complexes Using 1D and 2D 1H NMR
Published on: December 16, 2013
9.7K
Ranking the Properties Important for Understanding Noncovalent Bond Strength
1Department of Chemistry and Biochemistry, Utah State University, Logan, Utah, USA.
Journal of Computational Chemistry
|June 18, 2025
Summary
This study analyzes noncovalent bond interactions, finding electrostatic forces dominate. Monomer properties offer modest accuracy in predicting these interactions, with induction and AIM parameters providing further insights into bond energies.
Area of Science:
- Computational chemistry
- Quantum chemistry
- Chemical bonding theory
Background:
- Noncovalent interactions are crucial in molecular recognition and material science.
- These interactions are typically decomposed into electrostatic, induction, and dispersion components.
- Understanding the origin of these components from monomer properties is key.
Purpose of the Study:
- To investigate the relationship between interaction energy components and monomer properties for various noncovalent bonds.
- To assess the accuracy of predicting electrostatic and induction terms using monomer characteristics.
- To explore the utility of Atoms in Molecules (AIM) parameters in characterizing noncovalent interactions.
Main Methods:
- Quantum chemical calculations were performed on complexes featuring halogen, chalcogen, pnicogen, and tetrel bonds.
- Analysis of interaction energy partitioning into electrostatic, induction, and dispersive terms.
- Evaluation of monomer properties, including electrostatic potential, Natural Bond Orbital (NBO) interorbital transfer energy, and HOMO-LUMO gap.
- Assessment of Atoms in Molecules (AIM) parameters such as bond critical point density and energy density.
Main Results:
- The electrostatic component constitutes over half of the total attractive energy but can only be modestly approximated by monomer electrostatic potentials.
- Induction energy is well correlated with NBO interorbital transfer energy, unlike the HOMO-LUMO gap.
- Both bond critical point density and energy density from AIM analysis show a strong relationship with the overall interaction energy.
Conclusions:
- While electrostatic interactions dominate noncovalent bonds, their prediction from monomer properties has limitations.
- NBO interorbital transfer energy is a more suitable descriptor for induction than the HOMO-LUMO gap.
- AIM parameters offer a promising avenue for a more comprehensive understanding of noncovalent interaction energies.
Related Concept Videos
02:40Chemical Bonds
18.4K
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...
18.4K
02:48Bond Polarity, Dipole Moment, and Percent Ionic Character
30.3K
Bond Polarity
30.3K
02:40MO Theory and Covalent Bonding
11.5K
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...
11.5K
02:24Polar Covalent Bonds
23.9K
Covalent bonds are formed between two atoms when both have similar tendencies to attract electrons to themselves (i.e., when both atoms have identical or fairly similar ionization energies and electron affinities). Nonmetal atoms frequently form covalent bonds with other nonmetal atoms. For example, the hydrogen molecule, H2, contains a covalent bond between its two hydrogen atoms. When two separate hydrogen atoms with a particular potential energy approach each other, their valence orbitals...
23.9K
02:46Covalent Bonding and Lewis Structures
51.4K
Compared to ionic bonds, which results from the transfer of electrons between metallic and nonmetallic atoms, covalent bonds result from the mutual attraction of atoms for a “shared” pair of electrons.
51.4K
02:45Valence Bond Theory
34.4K
Overview of Valence Bond Theory
34.4K