ISSN:
0020-7608
Schlagwort(e):
Computational Chemistry and Molecular Modeling
;
Atomic, Molecular and Optical Physics
Quelle:
Wiley InterScience Backfile Collection 1832-2000
Thema:
Chemie und Pharmazie
Notizen:
The through-space transmission of 19F-19F couplings is analyzed in a model compound employing inner projections of the polarization propagator, at the RPA and monoexcited CI levels, using an INDO ground state wave function. The emphasis of this work is (1) to study the dependence of the through-space transmitted component of such couplings on the interatomic F-F distance, and (2) to obtain an intuitive, although rigorous, model to describe the through-space transmission that could be used as a complementary tool in experimental measurements. In the first case an exponential decay is found and experimental data for different compounds are found to fit this curve fairly well. In the second case, localized molecular orbitals representing chemical functions are plotted, and the way in which they influence the through-space transmission is analyzed at the perturbator level as well as in inner projected polarization propagator terms. The important role played by the anti-bonding orbitals and the lone pairs of the F atoms is discussed.
Zusätzliches Material:
10 Ill.
Materialart:
Digitale Medien
URL:
http://dx.doi.org/10.1002/qua.560300752
Permalink
