TY - JOUR
T1 - Nuclear quadrupole coupling constants of halogenated hydrocarbons and their relation to the natural hybrid orbitals
AU - Zhang, Yong
AU - Li, Lin‐Feng ‐F
AU - You, Xiao‐Zeng ‐Z
PY - 1994/1
Y1 - 1994/1
N2 - 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.
AB - 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.
KW - Halogenated hydrocarbons
KW - NQR
KW - Natural hybrid orbitals
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U2 - 10.1002/mrc.1260320108
DO - 10.1002/mrc.1260320108
M3 - Article
AN - SCOPUS:84989052031
SN - 0749-1581
VL - 32
SP - 36
EP - 39
JO - Magnetic Resonance in Chemistry
JF - Magnetic Resonance in Chemistry
IS - 1
ER -