Understanding the Stokes shift and nonlinear optical behavior of 1-nitro-2-phenylethane: A sequential Monte Carlo/Quantum Mechanics discussion

Abstract

The linear and nonlinear optical (NLO) properties of 1-nitro-2-phenylethane were studied with Density Functional Theory, and the solvent effect was included with a sequential Monte Carlo/Quantum Mechanics procedure. The analysis shows that the first and second hyperpolarizabilities are respectively twice and thirty-five times larger than those reported for urea, which is a standard NLO material. The results also indicate that the lowest n−π∗ excitation suffers a pronounced Stokes shift (ca. 70 nm) which is mildly affected by the solvent. Moreover, the title compound presents a low refractive index (1.46−1.80). Thus, the results signalize optoelectronic usages in solar cells or biological probes.