Estudo das propriedades geométricas e ópticas não lineares do composto 4-(4-metoxifenil)-3,4-diidro-2-cromenona

Abstract

Photonics is a multidisciplinary field with huge prospects of application in society. Currently, the search for organic compounds applicable to photonics is driven by ease of study, synthesize, modify and benefit organic structures of a non-linear optical properties, which are generated by the incidence of high intensity light beams generating non-harmonic behavior of electron cloud. We conducted a study of the geometric and nonlinear optical properties to a molecule of 4-(4-methoxyphenyl)-3,4-dihydro-2-cromenona from its optimization in two levels of theory, B3LYP and MP2, with two types base functions 6-31G and 6-311++G(2d, p). From the results it was shown the great degree of equivalence between the theoretical levels and even the superiority of polarized and diffuse basis. It was also due to unfavorable structural characteristics, the small trend in photonics applicability to the present modest values of hyperpolarizability 1st and 2nd orders.