ISSN:
1432-2234
Keywords:
Molecular complexes
;
Benzene
;
Borazine
Source:
Springer Online Journal Archives 1860-2000
Topics:
Chemistry and Pharmacology
Notes:
Abstract The standard CNDO/2 method is shown to be unable to produce meaningful potential curves for π-π-type molecular complexes. A modification of this method in which pairs of atoms associated with the same molecule and with different molecules are differentiated leads to reduced intermolecular bonding and provides reasonable stabilization energies and intermolecular separations. Calculations based on this modified method indicate that benzene-borazine and borazine-borazine complexes in which the molecules are symmetrically disposed in parallel planes can exist in the ground state. The stabilization energies are calculated to be in the range 2–5 kcal/mole for benzene-borazine and 5–18 kcal/mole for borazine-borazine, with interplanar separations near 3 Å in both cases.
Type of Medium:
Electronic Resource
URL:
http://dx.doi.org/10.1007/BF00553756
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