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                                       Details for article 6 of 8 found articles
 
 
  Ring currents in six-membered heterocycles: the diazaborinines (CH)2B2N2
 
 
Title: Ring currents in six-membered heterocycles: the diazaborinines (CH)2B2N2
Author: Cernusak, I.
Fowler, P. W.
Steiner, E.
Appeared in: Molecular physics
Paging: Volume 98 (2000) nr. 14 pages 945-953
Year: 2000-07-20
Contents: Six of the eleven possible cyclic isomers (CH)2B2N2 are found, by geometric optimization at a correlated level of theory, to have planar closed-shell ground states. Current density maps calculated with distributed-origin coupled Hartree-Fock theory wavefunctions show that all six of these have delocalized pi-electron systems supporting diamagnetic ring currents. In comparison with benzene at the same level of theory, the isomer with lowest energy, 1,3,2,4 diazadiborinine, has a 5% greater centre of ring shielding, but 20-25% smaller mean magnetizability, mean polarizability and polarizability anisotropy.
Publisher: Taylor & Francis
Source file: Elektronische Wetenschappelijke Tijdschriften
 
 

                             Details for article 6 of 8 found articles
 
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