Nuclear quadrupole coupling constants of halogenated hydrocarbons and their relation to the natural hybrid orbitals

Yong Zhang, Lin‐Feng ‐F Li, Xiao‐Zeng ‐Z You

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Abstract

The natural hybrid orbitals of halogen atoms in various halogen‐substituted alkanes and benzenes have been calculated by the Fenske–Hall MO SCF method and natural hybrid orbital theory. Four consistent parameters i, s, d and π are derived to describe the nuclear quadrupole coupling constant (QCC) of the halogen isotopes 35Cl, 81Br and 127I, with modification by the asymmetry parameter η. A semi‐empirical expression is proposed from a different point of view.

Original languageEnglish
Pages (from-to)36-39
Number of pages4
JournalMagnetic Resonance in Chemistry
Volume32
Issue number1
DOIs
StatePublished - Jan 1994

Keywords

  • Halogenated hydrocarbons
  • NQR
  • Natural hybrid orbitals

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