Monte Carlo simulation on the intrachain end-to-end charge-transfer interaction on oligosarcosines

Monte Carlo conformational calculations for oligosarcosines having terminal electron-donor (D) and -acceptor (A) chromophores A-(Sar)_n-D, n = 2–8] were carried out. The bulkiness of the terminal chromophores, the conformational energies, and the charge-transfer (CT) interaction energy were taken into account in the calculation. The equilibrium constant for the intramolecular end-to-end CT interaction was evaluated, and the result was compared with the experimental data. The alternating chain-length dependence of the equilibrium constant observed experimentally was reproduced by the simulation and the solvent dependence of the equilibrium constant was also reasonably explained.