The results of a series of DFT and DFT-D calculations are reported with the aim to
predict the physico-chemical properties (equilibrium structures, stabilization energies, redox
potentials, excitation and CD spectra, electronic conductivity, and elasticity) of elongating helical
structures (i.e., [n]helicenes, n= 1-14). It was shown that many of them are converged at
[14]helicene: the interpitch distance to the value of Rpitch = 3.75 .; the incremental stabilization
energy .Gn to the value of 11 kJ.mol-1 (thus suggesting the inherent destabilization of the growing
helical structures); the S0-S1 energy difference to the estimated band gap of 2.60 eV; and redox
potentials corresponding to the reduction of [n]helicenes to E0 = -2.2 V. The elasticity was shown to
decrease as a linear function m (i.e., k . m) with k = 0.01056 a.u. for [14]helicene. Moreover, the
conductivity properties were discussed in terms of hole and excess electron densities. Possible
implications of the calculated data in nanoscience are discussed.