Theoretical Study of Nonlinear Optical Properties of Oxocarbon Derivatives

摘要

In this work, first hyperpolarizability (β) and electronic spectra were obtained at ab initio and semiempirical levels of theory for mono- and bi-squarate derivatives. The results from our calculations suggest the investigated compounds as potential molecules for nonlinear optics (NLO). By means of the employed theoretical methodology, it was possible to identify structural aspects leading to enhancement of the NLO properties of the studied oxocarbons. Furthermore, a correlation between Hammett parameters of the substituents (σp) and ln(βtot) was established.