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 N(x)B(y)H(z) (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 N(x-1)B(y+1)H(z) 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.
Szakacs
Csaba E
CE
Scientific Modeling and Simulation Laboratory (SMSL), Department of Chemistry, Memorial University, St. John's, NL A1B 3X7 Canada.
Mezey
Paul G
PG