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Related Concept Videos

Spin–Spin Coupling Constant: Overview01:08

Spin–Spin Coupling Constant: Overview

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In bromoethane, the three methyl protons are coupled to the two methylene protons that are three bonds away. In accordance with the n+1 rule, the signal from the methyl protons is split into three peaks with 1:2:1 relative intensities. The methylene protons appear as a quartet, with the relative intensities of 1:3:3:1.
Qualitatively, any spin plus-half nucleus polarizes the spins of its electrons to the minus-half state. Consequently, the paired electron in the hydrogen–carbon bond must...
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Electrochemical Systems01:24

Electrochemical Systems

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Electrochemical systems provide a fascinating insight into the dynamic interplay of charged species within various phases. One notable example is the interaction between a membrane permeable to K⁺ ions but not to Cl⁻ ions, separating an aqueous KCl solution from pure water. As K⁺ ions diffuse through the membrane, they generate net charges on each phase, leading to a potential difference between them.Similarly, when a piece of Zn is immersed in an aqueous ZnSO₄ solution,...
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Spin–Spin Coupling: Two-Bond Coupling (Geminal Coupling)01:20

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Two NMR-active nuclei bonded to a central atom can be involved in geminal or two-bond coupling. Geminal coupling is commonly seen between diastereotopic protons in chiral molecules and unsymmetrical alkenes, among others.
The central atom need not be NMR-active because its electrons are affected by the electron polarization of the spin-active atoms. However, spin information is transmitted less effectively than in one-bond coupling, and 2J values are usually weaker than 1J values. The energy of...
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Spin–Spin Coupling: Three-Bond Coupling (Vicinal Coupling)01:22

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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 involved orbitals. The...
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Electro-mechanical Systems01:19

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Electromechanical systems are intricate configurations that effectively combine electrical and mechanical elements to achieve a desired outcome. Central to many of these systems is the DC motor, a device that converts electrical energy into mechanical motion, enabling various applications ranging from simple fans to complex robotic mechanisms.
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Spin–Spin Coupling: One-Bond Coupling01:17

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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,...
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Ecoupling server: A tool to compute and analyze electronic couplings.

Israel Cabeza de Vaca1,2, Sandra Acebes1, Victor Guallar1,3

  • 1Joint BSC-IRB Research Program in Computational Biology, Barcelona Supercomputing Center, Life Science Department, Electronic and Atomic Modeling Group, Nexus II, C/Jordi Girona, 29, Barcelona, 08034, Spain.

Journal of Computational Chemistry
|May 10, 2016
PubMed
Summary
This summary is machine-generated.

A new web server, Ecoupling server, simplifies calculating electronic coupling (EC) for electron transfer studies. It offers user-friendly analysis of EC from common quantum mechanics software, aiding researchers in understanding these crucial processes.

Keywords:
Marcus theoryelectron couplingelectron transferfragment charge differencegeneralization of Mulliken Hush

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Area of Science:

  • Computational Chemistry
  • Quantum Mechanics
  • Biophysical Chemistry

Background:

  • Electron transfer (ET) processes are fundamental in chemistry and biology.
  • Evaluating electronic coupling (EC) is crucial for understanding ET.
  • Standard quantum mechanics (QM) codes often lack direct EC calculation tools.

Purpose of the Study:

  • To present the first user-friendly web server for computing and analyzing electronic coupling (EC).
  • To provide accessible tools for researchers studying electron transfer processes.
  • To facilitate the analysis of EC using two distinct approximations: Fragment-based Density Calculation (FDC) and Generalized Mulliken-Hush (GMH).

Main Methods:

  • Development of the Ecoupling web server using CGI-python and Apache.
  • Acceptance of input wave functions from common QM and QM/MM software.
  • Implementation of electronic coupling calculations using FDC and GMH approximations.
  • Generation of visualizations for easy result interpretation.

Main Results:

  • The Ecoupling server provides a streamlined interface for EC evaluation.
  • The server supports inputs from various standard computational chemistry packages.
  • Accessible and easy-to-understand graphical outputs are generated for analysis.

Conclusions:

  • The Ecoupling server offers a valuable and accessible resource for the computational chemistry community.
  • It simplifies the analysis of electronic coupling, aiding research in electron transfer.
  • The server is freely available to all users without requiring a login.