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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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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.
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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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The spin state of an NMR-active nucleus can have a slight effect on its immediate electronic environment. This effect propagates through the intervening bonds and affects the electronic environments of NMR-active nuclei up to three bonds away; occasionally, even farther. This phenomenon is called spin–spin coupling or J-coupling. Coupling interactions are mutual and result in small changes in the absorption frequencies of both nuclei involved. While nuclei of the same element are involved...
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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.
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According to valence bond theory, a covalent bond results when: (1) an orbital on one atom overlaps an orbital on a second atom, and (2) the single electrons in each orbital combine to form an electron pair. The strength of a covalent bond depends on the extent of overlap of the orbitals involved. Maximum overlap is possible when the orbitals overlap on a direct line between the two nuclei.
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From Molecules to Materials: Engineering New Ionic Liquid Crystals Through Halogen Bonding
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Spin-orbit coupling as a probe to decipher halogen bonding.

Jérôme Graton1, Seyfeddine Rahali, Jean-Yves Le Questel

  • 1Université de Nantes, CEISAM, UMR CNRS 6230, 2 Rue de la Houssinière, BP 92208, 44322 Nantes Cedex 3, France. nicolas.galland@univ-nantes.fr.

Physical Chemistry Chemical Physics : PCCP
|October 16, 2018
PubMed
Summary
This summary is machine-generated.

Astatine

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Area of Science:

  • Quantum Chemistry
  • Chemical Bonding
  • Relativistic Effects

Background:

  • Halogen bonds are crucial non-covalent interactions.
  • Astatine, the heaviest halogen, is predicted to be a potent halogen-bond donor.
  • Relativistic effects significantly influence heavy element properties.

Purpose of the Study:

  • To investigate the halogen-bond donating ability of astatine.
  • To elucidate the impact of relativistic effects, particularly spin-orbit coupling, on astatine's halogen bonding.
  • To explore the relationship between charge-transfer descriptors and halogen bonding in astatine-containing species.

Main Methods:

  • Two-component relativistic quantum calculations were employed.
  • Complexes of XY dihalogens (X, Y = At, I, Br, Cl, F) with ammonia were studied.
  • Quantum chemical topology methods were used to analyze bonding.

Main Results:

  • Spin-orbit coupling weakens the halogen-bond donating ability of diiodine compared to diastatine.
  • Spin-orbit coupling reduces the donating ability of iodine and bromine in AtI and AtBr more than that of astatine.
  • A correlation was found between astatine's propensity for charge-shift bonds and its halogen-bonding capability.

Conclusions:

  • Relativistic effects, especially spin-orbit coupling, significantly modulate astatine's halogen-bond donor strength.
  • The observed trends are rationalized by the charge-transfer descriptor, local electrophilicity.
  • Quantum chemical topology reveals a link between charge-shift bonding and halogen bonding in astatine.