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Newman Projections

Newman Projections

Different notations are used to represent the three-dimensional structure of molecules on two-dimensional surfaces. One of the most commonly used representations is the dash-wedge formula. The dashed wedges, solid wedges, and the plane lines indicate the groups situated behind the plane, coming out of the plane, and in the plane, respectively.
The organic molecules rotate across the single bonds leading to numerous temporary three-dimensional structures of varying energy known as...

Conformations of Cyclohexane

Conformations of Cyclohexane

Cyclohexane does not exist in a planar form due to the high angle and torsional strain it would experience in the planar structure. Instead, it adopts non-planar chair and boat conformations.
The chair form is the most stable and derives its name from its resemblance to the “easy chair.” In the chair conformation, two carbon atoms are arranged out-of-plane — one above and one below, minimizing the torsional strain. In the chair form, the bond angle is very close to the ideal...

Crystal Field Theory - Tetrahedral and Square Planar Complexes

Crystal Field Theory - Tetrahedral and Square Planar Complexes

Tetrahedral Complexes
Crystal field theory (CFT) is applicable to molecules in geometries other than octahedral. In octahedral complexes, the lobes of the dx2−y2 and dz2 orbitals point directly at the ligands. For tetrahedral complexes, the d orbitals remain in place, but with only four ligands located between the axes. None of the orbitals points directly at the tetrahedral ligands. However, the dx2−y2 and dz2 orbitals (along the Cartesian axes) overlap with the ligands less than the dxy,...

VSEPR Theory and the Basic Shapes

VSEPR Theory and the Basic Shapes

Overview of VSEPR Theory

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...

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Related Experiment Video

Updated: Nov 14, 2025

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

Simulating fullerene polyhedral formation from planar precursors.

Benjamin Heuser¹, Kurt V Mikkelsen, James E Avery

¹Niels Bohr Institute, University of Copenhagen, Blegdamsvej 17, 2100 Copenhagen Ø, Denmark.

Physical Chemistry Chemical Physics : PCCP

|March 11, 2021

Summary

This study uses density functional theory (DFT) to analyze the C60-Buckyball fullerene synthesis. Findings support a "cardboard with hinges" model, aiding rational fullerene precursor design.

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Preparation and Characterization of C60/Graphene Hybrid Nanostructures

Preparation and Characterization of C60/Graphene Hybrid Nanostructures

Published on: May 15, 2018

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Last Updated: Nov 14, 2025

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

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Preparation of a Corannulene-functionalized Hexahelicene by CopperI-catalyzed Alkyne-azide Cycloaddition of Nonplanar Polyaromatic Units

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Preparation and Characterization of C60/Graphene Hybrid Nanostructures

Preparation and Characterization of C60/Graphene Hybrid Nanostructures

Published on: May 15, 2018

Area of Science:

Computational Chemistry
Materials Science
Nanotechnology

Background:

Fullerenes, like C60-Buckyball, are carbon allotropes with unique electronic and structural properties.
Rational synthesis of fullerenes requires understanding their formation pathways from precursors.

Purpose of the Study:

Investigate the synthesis path of C60-Buckyball fullerene from a planar precursor.
Evaluate the validity of the "cardboard with hinges" model for approximating fullerene formation.
Assess the potential for developing force field descriptions for fullerene precursors.

Main Methods:

Density Functional Theory (DFT) calculations were employed.
Geometric interpolation of a "cardboard-like" model was used for initial geometries.
Full optimization of geometries with selected DFT functionals was performed.

Main Results:

Analysis revealed remarkable stability in face planarity, bond lengths, and bond angles across studied geometries.
The "cardboard with hinges" model accurately approximates reaction paths for this class of molecules.
The stability suggests the model's soundness for predicting fullerene precursor behavior.

Conclusions:

The
cardboard with hinges
-model is a reliable approximation for fullerene precursor reaction paths.
These findings encourage the development of force fields for fullerene precursors.
This can facilitate the rational design and synthesis of novel fullerenes.