Borazine embedded cyclacenes - a theoretical study

Turker L., Erkoc S.

JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM, vol.531, pp.401-405, 2000 (SCI-Expanded) identifier identifier


Semiempirical molecular orbital treatment at the level of an AM1 type has been performed on the Huckel type borazine embedded cyclacenes having 3-10 arenoid rings. Although, the thermodynamic energies exhibit no cryptoannulenic effect depending on the 4m or 4m + 2 nature of the peripheral circuits, the HOMO and LUMO energies, as well as the interfrontier molecular orbital gaps are affected by the cryptoannulenic effect. In general, the peripheries have opposite charge accumulation leading to the arousal of a dipole moment originating from the nitrogen-rich periphery to the boron-rich periphery. (C) 2000 Elsevier Science B.V. All rights reserved.