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

Abstract

In this work, based on bis(tetrathiafulvalenyldithio)-germane (bis-TTF-Ge), 37 compounds (noted T0-T36) are designed by introduction of donor and acceptor groups at different substituent positions. The ground state electronic structures, reactivity...

Synthesis, XRD/HSA‐Interactions, QTAIM Analysis, Optical and Nonlinear Optical Responses Studies of Cu(II) Complex with the Schiff Base Ligand Derived from 5‐Bromosalicylaldehyde

“…It should be noted that previous studies have indicated that the CAM‐B3LYP method, which was used in this work, is capable of producing an absorption spectrum that closely matches experimental results. Furthermore, this method has been shown to be effective in calculating both the static and dynamic non‐linear optical (NLO) responses [59–60] …”

“…The discovery of new NLO materials has emerged as one of the foremost challenges in research fields due to their immense potential for applications in diverse domains such as photonics, optoelectronics, optical communications, data storage, imaging, optical computing, and optical memory … etc. Quantum chemical calculation studies, conducted through various programs and methods, have demonstrated their utility in the design and discovery of nonlinear optical materials [25,59,78–82] …”

“…Quantum chemical calculation studies, conducted through various programs and methods, have demonstrated their utility in the design and discovery of nonlinear optical materials. [25,59,[78][79][80][81][82] The dipole moment, static and dynamic polarizability, anisotropy of the polarizability, polarizability density (ρ), first hyperpolarizability, second harmonic generation (b SHG ), hyper-Rayleigh scattering (β HRS ), depolarization ratio DR and electrooptic Pockels effect (b EOPE , au) are calculated and listed in Tables 7 and 8 for 1, 2 and H 2 L compounds in the solvent and gas phase.…”

“…Therefore it is used frequently as a threshold value for comparative purposes. [59,[79][80][81][82] The hyperpolarizability of urea was calculated at the same level of theory in gas (b 0 = 50 and b 0 HRS ¼ 38 ua). From our results, we observe that the title compounds showed values for static and dynamic hyperpolarizability higher than the urea.…”

The effect of resonance-assisted hydrogen bond on the second-order nonlinear optical properties of pyridine hydrazone photoswitches: a quantum chemistry investigation

“…These compounds have a wide range of applications in different fields, such as optical communication, optical computing, optical memory, and all-optical signal processing. 6–11 Photochromic compounds, such as stilbenes, azobenzenes, 12–14 diarylethenes, 15 spiropyrans, 16 and fulgides, 4,17 have excellent nonlinear optical responses (high hyperpolarizability). The combination between these two properties (photochromic and nonlinear optical) empowers generations of switchable second-order NLO materials.…”