Related Experiment Video

Updated: Jun 29, 2025

$Measurements of Long-range Electronic Correlations During Femtosecond Diffraction Experiments Performed on Nanocrystals of Buckminsterfullerene$

Measurements of Long-range Electronic Correlations During Femtosecond Diffraction Experiments Performed on Nanocrystals of Buckminsterfullerene

Published on: August 22, 2017

(Non)Resonance Bonds in Molecular Dynamics Simulations: A Case Study concerning C₆₀ Fullerenes

Jacek Siódmiak¹

¹Institute of Mathematics and Physics, Faculty of Chemical Technology and Engineering, Bydgoszcz University of Science and Technology, Al. Prof. S. Kaliskiego 7, 85-796 Bydgoszcz, Poland.

Entropy (Basel, Switzerland)

|March 28, 2024

Summary

This study explores resonance bonds in C60 fullerene polymorphs, finding that mixed integer and partial bonds significantly alter molecular properties like vibrational modes and electrostatic potential.

Area of Science:

Computational Chemistry
Materials Science
Quantum Chemistry

Background:

Delocalized electrons form resonance bonds in organic molecules, complicating theoretical and simulation approaches.
Molecular dynamics simulations often use resonance hybrids (averaged fractional bonds) to represent delocalized systems.

Purpose of the Study:

To analyze the impact of varying bond types (resonance, integer, mixed) in C60 fullerene polymorphs.
To investigate how bond asymmetry affects structural and electronic properties.

Main Methods:

Analysis of Shannon entropy for bond length distributions.
Calculation of the first vibrational mode (eigenfrequency) to assess structural stiffness.
Mapping electrostatic potential distribution and estimating dipole moments.

Main Results:

Five C60 fullerene polymorphs with distinct bonding configurations were analyzed.
Introducing mixed bonds (integer and partial) led to significant changes in Shannon entropy, vibrational frequencies, and electrostatic potential distribution compared to uniform bonding.

Conclusions:

Asymmetric bond redistribution in C60 fullerene significantly influences its vibrational, electronic, and structural characteristics.
Understanding these effects is crucial for accurate theoretical descriptions and simulations of complex molecular systems.

Keywords:

Shannon entropy eigenfrequency fullerene intrinsic vibrations molecular dynamics resonance bonds vibrational mode

More Related Videos

Preparation and Characterization of C60/Graphene Hybrid Nanostructures

Preparation and Characterization of C60/Graphene Hybrid Nanostructures

Published on: May 15, 2018

Probing C84-embedded Si Substrate Using Scanning Probe Microscopy and Molecular Dynamics

Probing C84-embedded Si Substrate Using Scanning Probe Microscopy and Molecular Dynamics

Published on: September 28, 2016

Related Concept Videos

Resonance and Hybrid Structures

Resonance and Hybrid Structures

According to the theory of resonance, if two or more Lewis structures with the same arrangement of atoms can be written for a molecule, ion, or radical, the actual distribution of electrons is an average of that shown by the various Lewis structures.
Resonance Structures and Resonance Hybrids
The Lewis structure of a nitrite anion (NO2−) may actually be drawn in two different ways, distinguished by the locations of the N–O and N=O bonds.

Resonance

Resonance

The Lewis structure of a nitrite anion (NO2−) may actually be drawn in two different ways, distinguished by the locations of the N-O and N=O bonds.

¹H NMR of Conformationally Flexible Molecules: Temporal Resolution

¹H NMR of Conformationally Flexible Molecules: Temporal Resolution

At room temperature, the chair conformer of cyclohexane undergoes rapid ring flipping between two equivalent chair conformers at a rate of approximately 105 times per second. These two chair conformers are in equilibrium. The rapid ring flipping results in the interconversion of the axial proton to an equatorial proton and an equatorial to the axial proton. Such interconversions are too rapid and cannot be detected on the NMR timescale. Hence, the NMR spectrometer cannot distinguish between the...

¹H NMR: Long-Range Coupling

¹H NMR: Long-Range Coupling

The coupling interactions of nuclei across four or more bonds are usually weak, with J values less than 1 Hz. While these are usually not observed in spectra, the presence of multiple bonds along the coupling pathway can result in observable long-range coupling.
In alkenes, spin information is communicated via σ–π overlap, as seen in allylic (four-bond) and homoallylic (five-bond) couplings. These coupling interactions are stronger when the σ bond is parallel to the alkene...

Chair Conformation of Cyclohexane

Chair Conformation of Cyclohexane

The chair conformation is the most stable form of cyclohexane due to the absence of angle and torsional strain. The absence of angle strain is a result of cyclohexane’s bond angle being very close to the ideal tetrahedral bond angle of 109.5° in its chair conformer. Similarly, the torsional strain is also absent owing to the perfectly staggered arrangement of bonds.
The hydrogen atoms linked to carbons are arranged in two different axial and equatorial orientations to achieve this...

IR Spectroscopy: Hooke's Law Approximation of Molecular Vibration

IR Spectroscopy: Hooke's Law Approximation of Molecular Vibration

A covalently bonded heteronuclear diatomic molecule can be modeled as two vibrating masses connected by a spring. The vibrational frequency of the bond can be expressed using an equation derived from Hooke's law, which describes how the force applied to stretch or compress a spring is proportional to the displacement of the spring. In this case, the atoms behave like masses, and the bond acts like a spring.
According to Hooke's law, the vibrational frequency is directly proportional to...