Second-order nonlinear optical properties of two chalcone derivatives: insights from sum-over-states

Abstract

In the following study, a combined experimental and theoretical study of the nonlinear optical properties (NLO) of two chalcone derivatives, (E)-3-(2-methoxyphenyl)-1-(2-(phenylsulfonylamine)phenyl)prop-2-en-1-one (MPSP) and (E)-3-(3-nitrophenyl)-1-(2-(phenylsulfonylamine)phenyl)prop-2-en-1-one (NPSP) in DMSO is reported. Single...

Molecular modeling and nonlinear optical properties of new isostructural halogenated dihydroquinolinones

“…To some extent, the present results for χ (3) (− ω ; ω , ω , − ω ). of the BMP and CMP crystals are consistent with those in the literature 37–45 where the CAM-B3LYP functional has been employed to calculate the susceptibility of other organic crystals. In addition, a comparison between our theoretical predictions for the dynamic ( λ = 532 nm) third-order nonlinear susceptibility with available experimental data for other organic crystals in Table 9 suggests that the BMP and CMP crystals are very promising NLO materials.…”

“…[25][26][27][28][29][30][31][32][33][34][35][36] In addition, this approach also represents an efficient tool to estimate the refractive index and the third-order nonlinear optical susceptibility of chalcone derivative crystals. [37][38][39][40][41][42][43][44][45] This study proposes to combine the synthesis, molecular structure, and packaging of two new isostructural compounds, (E)-3-(4-bromobenzylidene)-2-(2-methoxyphenyl)-1-(phenylsulfonyl)-2,3-dihydroquinolin-4(1H)-one (BMP) and (E)-3-(4-chlorobenzylidene)-2-(2-methoxyphenyl)-1-(phenylsulfonyl)-2,3-dihydroquinolin-4 (1H)-one (CMP) with quantum chemical calculations using an electrostatic embedding approach, in which the surrounding molecules are represented by point charges, to better understand the impact of halogenated substituents on the NLO properties of the BMP and CMP crystals. Characterization in the solid-state was carried out by X-ray diffraction, and the analysis of the interactions was described by Hirshfeld surface (HS) analysis.…”

“…25–36 In addition, this approach also represents an efficient tool to estimate the refractive index and the third-order nonlinear optical susceptibility of chalcone derivative crystals. 37–45…”

Bis-TTF-Ge derivatives: promising linear and nonlinear optical properties, a theoretical investigation

“…The sum-over-states (SOS) method is one of the most commonly used methods for theoretical estimation of hyperpolarizability. 91–96 The full form of the SOS formula of component ABC of hyperpolarizability is defined aswhere ω is the energy of external fields, and ω = 0 corresponds to the static electric field; Δ i stands for excitation energy of state i with respect to the ground state (0). P̂ is the permutation operator that acts on the xyz indices of the β -components.…”

“…The sum-over-states (SOS) method is one of the most commonly used methods for theoretical estimation of hyperpolarizability. [91][92][93][94][95][96] The full form of the SOS formula of component ABC of hyperpolarizability is defined as where where DE, f and Dm are the excitation energy, oscillator strength and difference of dipole moment between the ground state and the excited state, respectively. According to this relation, it is observed that the static hyperpolarizability (b 0 ) is inversely proportional to DE 3 , demonstrating that lower excited energy (DE), greater dipole moment (Dm) and oscillator strength ( f) will lead to the largest b 0 of compounds.…”