ABSTRACT: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 ( σ p ) and ln(β tot ) was established.
scite is a Brooklyn-based organization that helps researchers better discover and understand research articles through Smart Citations–citations that display the context of the citation and describe whether the article provides supporting or contrasting evidence. scite is used by students and researchers from around the world and is funded in part by the National Science Foundation and the National Institute on Drug Abuse of the National Institutes of Health.