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Related Concept Videos

Structural Isomerism02:34

Structural Isomerism

21.4K
Isomerism in Complexes
Isomers are different chemical species that have the same chemical formula. Structural isomerism of coordination compounds can be divided into two subcategories, the linkage isomers and coordination-sphere isomers.
Linkage isomers occur when the coordination compound contains a ligand that can bind to the transition metal center through two different atoms. For example, the CN− ligand can bind through the carbon atom or through the nitrogen atom. Similarly, SCN− can...
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Isomerism02:43

Isomerism

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Isomers are molecules with the same molecular formula but different structural arrangements. Isomers can be further classified into constitutional isomers and stereoisomers. Constitutional isomers differ in the connectivity of their constituent atoms. For example, 2-butanol and diethyl ether are constitutional isomers, as they have the same chemical formula, C4H10O, but differ in the connectivity of the carbon and oxygen atoms. Constitutional isomers have different physical and chemical...
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Quantum Numbers02:43

Quantum Numbers

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It is said that the energy of an electron in an atom is quantized; that is, it can be equal only to certain specific values and can jump from one energy level to another but not transition smoothly or stay between these levels.
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Stereoisomerism02:52

Stereoisomerism

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Isomerism in Complexes
Isomers are different chemical species that have the same chemical formula.
Transition metal complexes often exist as geometric isomers, in which the same atoms are connected through the same types of bonds but with differences in their orientation in space. Coordination complexes with two different ligands in the cis and trans positions from a ligand of interest form isomers. For example, the octahedral [Co(NH3)4Cl2]+ ion has two isomers (Figure 1) In the cis...
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Stereoisomers02:32

Stereoisomers

17.3K
On the basis of mirror symmetry, stereoisomers of an organic molecule can be further classified into diastereomers and enantiomers. Diastereomers are stereoisomers that are not mirror images of each other. Substituted alkenes, such as the cis and trans isomers of 2-butene, are diastereomers, as these molecules exhibit different spatial orientations of their constituent atoms, are not mirror images of each other, and do not interconvert. Here, the interconversion is suppressed due to...
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2D NMR: Heteronuclear Single-Quantum Correlation Spectroscopy (HSQC)01:19

2D NMR: Heteronuclear Single-Quantum Correlation Spectroscopy (HSQC)

1.3K
Heteronuclear single-quantum correlation spectroscopy (HSQC) is a 2D NMR technique that reveals one-bond correlations between hydrogen and a heteronucleus. The HSQC experiment is similar to the heteronuclear correlation experiment (HETCOR) but is more sensitive. In the HSQC spectrum, the proton chemical shift is plotted on the horizontal F2 axis, while the 13C chemical shift is plotted on the vertical F1 axis. The corresponding proton and 13C spectra are also shown. The HSQC contour plot does...
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Coulomb Explosion Imaging as a Tool to Distinguish Between Stereoisomers
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Quantum isomer search.

Jason P Terry1,2,3, Prosper D Akrobotu4,5, Christian F A Negre5

  • 1Department of Physics and Astronomy, University of Georgia, Athens, Georgia, United States of America.

Plos One
|January 16, 2020
PubMed
Summary
This summary is machine-generated.

This study introduces a quantum isomer search for alkanes, formulating it as a QUBO problem. Quantum computing, specifically using D-Wave, efficiently finds all structural isomers, with sampling time scaling linearly with carbon atoms.

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Area of Science:

  • Computational Chemistry
  • Quantum Computing
  • Organic Chemistry

Background:

  • Isomer search is crucial for understanding molecular structures.
  • Classical methods for isomer enumeration are computationally intensive.
  • Emerging quantum computing offers novel approaches to complex chemical problems.

Purpose of the Study:

  • To develop and demonstrate a quantum isomer search procedure for alkanes.
  • To formulate the isomer search problem as a Quadratic Unconstrained Binary Optimization (QUBO) problem.
  • To explore the efficiency of quantum annealing for enumerating alkane isomers.

Main Methods:

  • Formulation of the alkane isomer search as a QUBO problem.
  • Utilizing the D-Wave quantum annealer for isomer enumeration.
  • Employing reverse annealing and a perturbed QUBO Hamiltonian.

Main Results:

  • Successfully enumerated all structural isomers for alkanes with fewer than 10 carbon atoms.
  • Observed a linear scaling of sampling time with the number of carbon atoms.
  • Demonstrated that reverse annealing and perturbed Hamiltonians significantly reduce required samples.

Conclusions:

  • Quantum computing provides an efficient method for alkane isomer enumeration.
  • The QUBO formulation is versatile for both annealing and gate-based quantum computers.
  • Optimized quantum techniques show promise for accelerating molecular discovery.