Effects of External Field Wavelength and Solvation on the Photophysical Property and Optical Nonlinearity of 1,3-Thiazolium-5-Thiolates Mesoionic Compound

Abstract

<p>The photophysical property and optical nonlinearity of an electronic push-pull mesoionic compond, 2-(4-trifluoromethophenyl)-3-methyl-4-(4-methoxyphenyl)-1,3-thiazole-5-thiolate were theoretically investigated with a reliable computing strategy. The essence of the optical properties were then explored through a variety of wave function analysis methods, such as the natural transition orbital analysis, hole-electron analysis, (hyper)polarizability density analysis, decomposition of the (hyper)polarizability contribution by numerical integration, and (hyper)polarizability tensor analysis, at the level of electronic structures. The influence of the electric field and solvation on the electron absorption spectra and (hyper)polarizabilities of the molecule are highlighted and clarified. This work will help people to understand the influence of external field wavelength and solvent on the optical properties of mesoionic-based molecules, and provide a theoretical reference for the rational design of chromophores with adjustable properties in the future.<br></p><br>

A comprehensive study on the photophysical and non-linear optical properties of thienyl-chalcone derivatives

“…The convergence value and static value show a significant discrepancy in the solution. A comparable situation has been reported by Hua et al 99 Fig. 23 shows the lower slopes of 〈 α 〉(− ω ; ω ) against the wavelength, implying the weak relationship between the dynamic polarizability and the external field.…”

“…The Taylor expansion (A.11) can be applied to the electron density, 99 expressed as follows.The component of static cubic hyperpolarizability can be written as follows.whereThe applied electric field is directed along the x -, y -, and z -axis of the coordinate system and the molecule is placed at the origin. The cubic hyperpolarizability density is obtained by the finite difference method defined as follows.where F i is the strength of the external electric field applied along the corresponding axis.…”