Tetrathiafulvalene derivatives as cation sensor: density functional theory investigation of the hyper-Rayleigh scattering first hyperpolarizability

Abstract

The hyper-Rayleigh scattering first hyperpolarizability of a series of extended tetrathiafulvalene (TTF) and TTF derivatives have been theoretically investigated using density functional theory to explore their use as potential cation sensor.

TBAF-Catalyzed O-Nucleophilic Cyclization of Enaminones: A Process for the Synthesis of Dihydroisobenzofuran Derivatives

“…Dihydroisobenzofuran structure acts as a core skeleton in many natural products, bioactive compounds or functional molecules, for example, xylarinol B, escitalopram, matriisobenzofuran, thunberginol F 7- O -β- d -glucopyranoside, and functional material. , Nowadays, the efficient synthetic routes to dihydroisobenzofuran derivatives are usually by performing at high temperatures , or using metal-catalyzed approaches, while non-metal-mediated methods under mild reaction conditions are rarely reported . Yamada et al reported an elegant silver-catalyzed C–C bond formation with carbon dioxide to afford dihydroisobenzofuran derivatives (Scheme , a) .…”

Spirooxazine molecular switches with nonlinear optical responses as selective cation sensors

“…38,39 Moreover, studies have shown that basis sets must be chosen with due consideration of the calculation of optical properties, especially in hyperpolarizability calculations. 40,41 Therefore, ve Pople's basis sets (6-31+G(d), 6-31++G(d), 6-31+G(d,p), 6-31++G(d,p), and 6-311++G(d,p)) were chosen to evaluate the effect of the basis set. Due to the high computational cost, MC*Ca 2+ was chosen to assess the basis set effects at the CAM-B3LYP level in this work.…”

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

“…36,[40][41][42] For example, in 2015, Liu and coworkers studied static and dynamic HRS hyperpolarizability of a series of extended tetrathiafulvalene (exTTF) and TTF derivatives of metal cations (TM: Ni 2+ , Cu 2+ , Mg 2+ , Zn 2+ and Cd 2+ ) and they found that the TM complexes containing the redox-active TTF unit and the pyridine group exhibit large hyperpolarizability values. 43 In addition, the nonlinear optical responses of several square-planar metal TTF complexes 44,45 have been studied theoretically and experimentally and have shown the important role of the ligand in perturbing the electron distribution in these complexes and its effect on both the ground and the excited states and, thus, on the linear and nonlinear optical properties. [46][47][48][49][50][51] In recent years growing attention has been expressed concerning germanium, and this interest is due to its high carrier mobility, good stability so that Ge is the most logical candidate to substitute carbon; moreover, it has also potential applications in photodetectors and nonlinear optical fields.…”