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Related Concept Videos

¹H NMR: Long-Range Coupling01:27

¹H NMR: Long-Range Coupling

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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...
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Spin–Spin Coupling: Three-Bond Coupling (Vicinal Coupling)01:22

Spin–Spin Coupling: Three-Bond Coupling (Vicinal Coupling)

1.1K
Vicinal or three-bond coupling is commonly observed between protons attached to adjacent carbons. Here, nuclear spin information is primarily transferred via electron spin interactions between adjacent C‑H bond orbitals. This generally favors the antiparallel arrangement of spins, so 3J values are usually positive.
The extent of coupling depends on the C‑C bond length, the two H‑C‑C angles, any electron-withdrawing substituents, and the dihedral angle between the...
1.1K
Crystal Field Theory - Octahedral Complexes02:58

Crystal Field Theory - Octahedral Complexes

27.2K
Crystal Field Theory
To explain the observed behavior of transition metal complexes (such as colors), a model involving electrostatic interactions between the electrons from the ligands and the electrons in the unhybridized d orbitals of the central metal atom has been developed. This electrostatic model is crystal field theory (CFT). It helps to understand, interpret, and predict the colors, magnetic behavior, and some structures of coordination compounds of transition metals.
CFT focuses on...
27.2K
Coupled Reactions01:17

Coupled Reactions

8.0K
Cellular processes such as building and breaking down complex molecules occur through stepwise chemical reactions. Some of these chemical reactions are spontaneous and release energy, whereas others require energy to proceed. Cells often couple the energy-releasing reaction with the energy-requiring one to carry out important cell functions. 
Energy in adenosine triphosphate or ATP molecules is easily accessible to do work. ATP powers the majority of energy-requiring cellular reactions....
8.0K
Spin–Spin Coupling: One-Bond Coupling01:17

Spin–Spin Coupling: One-Bond Coupling

1.0K
Coupling interactions are strongest between NMR-active nuclei bonded to each other, where spin information can be transmitted directly through the pair of bonding electrons. While nuclei polarize their electrons to the opposite spins, the bonding electron pair has opposite spins. Configurations with antiparallel nuclear spins are expected to be lower in energy. When coupling makes antiparallel states more favorable, J is considered to have a positive value. The one-bond coupling constant, 1J,...
1.0K
MO Theory and Covalent Bonding02:40

MO Theory and Covalent Bonding

10.8K
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...
10.8K

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Synthesis and Performance Characterizations of Transition Metal Single Atom Catalyst for Electrochemical CO2 Reduction
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Synthesis and Performance Characterizations of Transition Metal Single Atom Catalyst for Electrochemical CO2 Reduction

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Charting C-C coupling pathways in electrochemical CO2 reduction on Cu(111) using embedded correlated wavefunction

Qing Zhao1, John Mark P Martirez2, Emily A Carter1,2,3

  • 1Department of Mechanical and Aerospace Engineering, Princeton University, Princeton, NJ 08544-5263.

Proceedings of the National Academy of Sciences of the United States of America
|October 28, 2022
PubMed
Summary

Advanced quantum mechanics reveals key intermediates for multicarbon production in electrochemical carbon dioxide reduction. This insight is crucial for designing better catalysts to achieve a carbon-neutral economy.

Keywords:
carbon dioxidecarbon–carbon couplingcopperelectrocatalysiselectroreduction

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Area of Science:

  • Electrochemistry and catalysis
  • Quantum chemistry and computational modeling
  • Sustainable energy and carbon capture

Background:

  • Electrochemical carbon dioxide reduction (CO2RR) is vital for a carbon-neutral economy, aiming to produce valuable multicarbon (C2+) products.
  • Copper (Cu) is the most effective catalyst for CO2RR, but its mechanistic pathways require precise understanding for catalyst design.
  • Accurate quantum mechanical calculations are essential to complement experimental studies and elucidate reaction mechanisms.

Purpose of the Study:

  • To investigate the C-C coupling mechanisms in CO2RR on copper using advanced quantum mechanical methods.
  • To identify the crucial intermediate species and reaction pathways leading to C2+ product formation.
  • To compare the accuracy of embedded correlated wavefunction (ECW) theory with standard density functional theory (DFT) approximations for CO2RR simulations.

Main Methods:

  • Application of embedded correlated wavefunction (ECW) theory to correct DFT approximations for electron exchange-correlation errors.
  • Quantum mechanical computation of C-C coupling steps involving adsorbed CO (*CO) and its hydrogenated derivatives on the Cu(111) surface.
  • Analysis of multiple kinetically feasible reaction pathways and their associated products.

Main Results:

  • ECW theory predicts that two hydrogenated CO species, *COH and *CHO, are necessary precursors for C-C bond formation.
  • Three kinetically feasible pathways involving *COH and *CHO were identified, yielding *COH-CHO, *COH-*COH, and *OCH-*OCH.
  • The most favorable pathway identified by ECW theory forms *COH-CHO.
  • Standard DFT approximations yielded different conclusions, suggesting *CO and *COH as the main species and favoring *COH-*COH formation.

Conclusions:

  • The study highlights the critical role of hydrogenated CO species (*COH, *CHO) in C-C coupling for C2+ product formation during CO2RR.
  • Embedded correlated wavefunction (ECW) theory provides a more accurate mechanistic insight compared to standard DFT approximations for CO2RR.
  • Accurate quantum mechanical simulations are indispensable for advancing the design of highly selective electrocatalysts for efficient CO2 conversion.