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Related Concept Videos

¹H NMR of Conformationally Flexible Molecules: Variable-Temperature NMR01:15

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The axial and equatorial protons in cyclohexane can be distinguished by performing a variable-temperature NMR experiment. In this process, except for one proton, the remaining eleven protons are replaced by deuterium. The deuterium substitution avoids the possible peak splitting caused by the spin-spin coupling between the adjacent protons. The remaining proton flips between the axial and equatorial positions.
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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...
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Electrocyclic reactions, cycloadditions, and sigmatropic rearrangements are concerted pericyclic reactions that proceed via a cyclic transition state. These reactions are stereospecific and regioselective. The stereochemistry of the products depends on the symmetry characteristics of the interacting orbitals and the reaction conditions. Accordingly, pericyclic reactions are classified as either symmetry-allowed or symmetry-forbidden. Woodward and Hoffmann presented the selection criteria for...
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The mathematical expression known as the wave function, ψ, contains information about each orbital and the wavelike properties of electrons in an isolated atom. When atoms are bound together in a molecule, the wave functions combine to produce new mathematical descriptions that have different shapes. This process of combining the wave functions for atomic orbitals is called hybridization and is mathematically accomplished by the linear combination of atomic orbitals. The new orbitals that...
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sp3d and sp3d 2 Hybridization
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Adolf von Baeyer attempted to explain the instabilities of small and large cycloalkane rings using the concept of angle strain — the strain caused by the deviation of bond angles from the ideal 109.5° tetrahedral value for sp3  hybridized carbons. However, while cyclopropane and cyclobutane are strained, as expected from their highly compressed bond angles, cyclopentane is more strained than predicted, and cyclohexane is virtually strain-free. Hence, Baeyer’s theory that...
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Updated: Jan 19, 2026

Computation of Atmospheric Concentrations of Molecular Clusters from ab initio Thermochemistry
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A Variable Neighbourhood Descent Heuristic for Conformational Search Using a Quantum Annealer.

D J J Marchand1, M Noori2, A Roberts1

  • 11QB Information Technologies (1QBit), 458-550 Burrard Street, Vancouver, BC, V6C 2B5, Canada.

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|September 25, 2019
PubMed
Summary

This study introduces a novel variable neighborhood search heuristic for molecular conformational search. The method efficiently finds low-energy molecular structures, suitable for quantum annealing hardware.

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Area of Science:

  • Computational Chemistry
  • Quantum Computing
  • Materials Science

Background:

  • Determining low-energy molecular conformations is crucial for computational chemistry applications.
  • Existing methods face challenges in efficiency and scalability for complex molecular structures.

Purpose of the Study:

  • To propose a variable neighborhood search heuristic for efficient molecular conformational search.
  • To adapt the method for binary quadratic optimizers and quantum annealers.

Main Methods:

  • A variable neighborhood search heuristic is employed, utilizing molecular structure to define search neighborhoods.
  • The approach leverages binary quadratic optimizers for conformational searching.
  • Flexibility in molecular force field and discretization levels is incorporated.

Main Results:

  • The proposed method demonstrates efficient conformational searching.
  • The heuristic is adaptable to varying molecular force fields and search space discretizations.
  • The approach shows strong suitability for quantum annealing devices.

Conclusions:

  • The variable neighborhood search heuristic offers an efficient and flexible approach to molecular conformational discovery.
  • The method is well-suited for current and future quantum computing hardware, enabling scalable solutions.