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Related Concept Videos

Spin–Spin Coupling: Two-Bond Coupling (Geminal Coupling)01:20

Spin–Spin Coupling: Two-Bond Coupling (Geminal Coupling)

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...
¹H NMR: Interpreting Distorted and Overlapping Signals01:02

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Spin systems where the difference in chemical shifts of the coupled nuclei is greater than ten times J are called first-order spin systems. These nuclei are weakly coupled, and their chemical shifts and coupling constant can generally be estimated from the well-separated signals in the spectrum.
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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.
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Computation of Atmospheric Concentrations of Molecular Clusters from ab initio Thermochemistry
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Analytic second derivatives in closed-shell coupled-cluster theory with spin-orbit coupling.

Fan Wang1, Jürgen Gauss

  • 1College of Chemistry, Sichuan University, Chengdu 610064, People's Republic of China. wangf@scu.edu.cn

The Journal of Chemical Physics
|November 10, 2009
PubMed
Summary

This study presents a new computational method for calculating molecular properties, specifically focusing on the effects of spin-orbit coupling in heavy elements. The developed technique accurately predicts vibrational frequencies for molecules containing platinum, lead, and mercury.

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Area of Science:

  • Computational Chemistry
  • Quantum Chemistry
  • Relativistic Effects

Background:

  • Accurate prediction of molecular properties requires advanced theoretical methods.
  • Relativistic effects, particularly spin-orbit coupling, are crucial for heavy elements.
  • Previous methods may not fully capture these effects in coupled-cluster calculations.

Purpose of the Study:

  • To develop and implement analytic second-derivative techniques for a two-component coupled-cluster approach.
  • To investigate the impact of spin-orbit coupling on molecular properties.
  • To compute vibrational frequencies for heavy metal hydrides.

Main Methods:

  • Theoretical framework for geometrical second energy derivatives in a relativistic two-component coupled-cluster (CC) approach.
  • Implementation at coupled-cluster singles and doubles (CCSD) and CCSD(T) levels.
  • Analytic calculation of quadratic force constants and numerical differentiation for cubic and quartic force fields.

Main Results:

  • Successful implementation of analytic second-derivative methods for relativistic CC.
  • Calculation of harmonic and fundamental vibrational frequencies for PtH2, PbH2, and HgH2.
  • Demonstration that spin-orbit coupling effects are significant and necessary for accurate predictions.

Conclusions:

  • The developed analytic second-derivative techniques are applicable and accurate for relativistic CC calculations.
  • Spin-orbit coupling plays a non-negligible role in the properties of heavy metal hydrides.
  • High-accuracy predictions for molecules with heavy elements necessitate the inclusion of spin-orbit coupling.