✦ LIBER ✦
Nuclear quadrupole coupling constants of halogenated hydrocarbons and their relation to the natural hybrid orbitals
✍ Scribed by Yong Zhang; Lin-Feng Li; Xiao-Zeng You
- Publisher
- John Wiley and Sons
- Year
- 1994
- Tongue
- English
- Weight
- 334 KB
- Volume
- 32
- Category
- Article
- ISSN
- 0749-1581
No coin nor oath required. For personal study only.
✦ Synopsis
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 ^35^Cl, ^81^Br and ^127^I, with modification by the asymmetry parameter η. A semi‐empirical expression is proposed from a different point of view.