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Related Concept Videos

Chemical Shift: Internal References and Solvent Effects01:17

Chemical Shift: Internal References and Solvent Effects

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In an NMR sample, precise measurement of the absolute absorption frequencies of nuclei is difficult. A standard internal reference compound is added, and the frequency difference between the reference signal and sample signals is measured.
The internal reference compound generally used in NMR spectroscopy is tetramethylsilane (TMS). TMS is preferred because it is chemically inert, soluble in NMR solvents, and easily removable. Also, the highly shielded methyl protons in TMS yield an intense...
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Valence shell electron-pair repulsion theory (VSEPR theory) enables us to predict the molecular structure around a central atom from an examination of the number of bonds and lone electron pairs in its Lewis structure. The VSEPR model assumes that electron pairs in the valence shell of a central atom will adopt an arrangement that minimizes repulsions between these electron pairs by maximizing the distance between them. The electrons in the valence shell of a central atom form either bonding...
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An applied magnetic field causes loosely bound π-electrons in organic molecules to circulate, producing a local or induced diamagnetic field over a large spatial volume. As the molecules tumble in solution, the field generated by π-electrons in spherical substituents results in a zero net field. However, the net field generated by π-electrons in non-spherical substituents is not zero. The effect of this induced field depends on the orientation of the molecule with respect to B0,...
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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.
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Tetrahedral Complexes
Crystal field theory (CFT) is applicable to molecules in geometries other than octahedral. In octahedral complexes, the lobes of the dx2−y2 and dz2 orbitals point directly at the ligands. For tetrahedral complexes, the d orbitals remain in place, but with only four ligands located between the axes. None of the orbitals points directly at the tetrahedral ligands. However, the dx2−y2 and dz2 orbitals (along the Cartesian axes) overlap with the ligands less than the dxy,...
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Related Experiment Video

Updated: Aug 26, 2025

Excitonic Hamiltonians for Calculating Optical Absorption Spectra and Optoelectronic Properties of Molecular Aggregates and Solids
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Solvent effects in four-component relativistic electronic structure theory based on the reference interaction-site

Kodai Kanemaru1, Yoshihiro Watanabe1, Norio Yoshida1,2

  • 1Department of Chemistry, Graduate School of Science, Kyushu University, Fukuoka, Japan.

Journal of Computational Chemistry
|October 3, 2022
PubMed
Summary

This study introduces a new computational method combining Dirac-Hartree-Fock and RISM theory to simultaneously analyze electronic structure and solvation for molecules in solution, including relativistic effects.

Keywords:
Dirac-Hartree-Fockfour-component relativistic methodreference interaction site model self-consistent-fieldrelativistic effectsolvent effect

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Area of Science:

  • Computational Chemistry
  • Theoretical Chemistry
  • Physical Chemistry

Background:

  • Accurately modeling molecular behavior in solution requires considering both electronic structure and solvent interactions.
  • Relativistic effects are crucial for heavy elements, influencing their chemical properties.

Purpose of the Study:

  • To develop and implement a novel computational method coupling four-component relativistic electronic structure theory with integral equation theory for molecular liquids.
  • To simultaneously determine the electronic structure of solutes (including relativistic effects) and their solvation structure in aqueous solutions.

Main Methods:

  • A combined Dirac-Hartree-Fock (DHF) and Reference Interaction-Site Model (RISM) theory approach was developed.
  • The DHF and RISM equations were solved self-consistently.
  • The formulation is based on the variational principle for Helmholtz energy, enabling analytic free energy gradients.

Main Results:

  • The method was applied to iodine ion, methyl iodide, and hydrogen chalcogenides in water.
  • Simultaneous determination of electronic structures and solvation structures was achieved.
  • Analysis of solvation free energies, solvent distributions, and solute-solvent interactions was performed.

Conclusions:

  • The combined DHF-RISM method provides a robust framework for studying relativistic effects on solvation.
  • This approach allows for a comprehensive understanding of solute-solvent interactions in aqueous environments.
  • The method is applicable to a range of systems, including those with heavy elements.