Nonlinear and Chiro-Optical Properties of Aromatic Foldamers.

The synthesis of aromatic oligomers that imitate biopolymers in their structure and intend mimicking their outstanding functions constitutes a particularly rich field of chemistry nowadays. Quantum chemistry theoretical calculations could be valuable tools to elucidate hidden effects and to predict new structures with specific properties and capable of perform a particular function. In this context, recent works account for investigations of helical systems containing pyridine-pirimidine rings[1, 2] where the calculated electrical and magnetic responses present a predictive character. To this aim, semiempirical methods were used to evaluate first hyperpolarizabilities and rotational strengths of helical structures in conjunction with molecular mechanics methods to generate appropriate geometries. Several aspects were considered: the evolution of properties with the size of the system, the substitution and conformational effects to tune responses. Indeed the addition of aniline groups as substituents appears a good choice for the electric responses whereas their impact in magnetic responses remains to be investigated. [ABSTRACT FROM AUTHOR]