Journal of Physical Chemistry A, Vol.113, No.17, 5157-5159, 2009
Laterally Extended Spiral Graphite Analogue Boron-Nitrogen Helices
Ab initio self-consistent field Molecular orbital and density functional theory calculations have been performed on a series of extended helical boron-nitrogen analogues of a "spiral graphite", the [N]polymethylenylnaphthalenes (N = 6, 8, and 12), with the molecular formula NxByHz (where x = 28, 37, and 55, y = 27, 36, and 54, z = 23, 29, and 41). Interchanging the positions of the boron and nitrogen atoms in the helix leads to very similar structures Nx-1By+1Hz in all three studied cases. The electronic structure and the optimum geometries of these helices were investigated at the HF/6-31G(d,p) and B3LYP/6-31G(d,p) levels of theory. Electron density contours were calculated for the largest helices at the B3LYP/6-31G(d,p) level of theory.