The Crystal Structure, Hirshfeld Surface interactions, optical/Nonlinear Optical properties and evaluation of the antioxidant activity of 8-(3-chloropropanamido)quinolin-1-ium chloride: Experimental and theoretical studies

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

“…Therefore it is used frequently as a threshold value for comparative purposes. 87,88 The HRS hyperpolarizability of urea was calculated at the same level of theory. From our results we observe that the all bis-TTF-Ge derivative showed values for the static and dynamic HRS hyperpolarizability higher than the T0 ( β λ =∞ HRS = 75 a.u.…”

“…Therefore it is used frequently as a threshold value for comparative purposes. 87,88 The HRS hyperpolarizability of urea was calculated at the same level of theory. From our results we observe that the all bis-TTF-Ge derivative showed values for the static and dynamic HRS hyperpolarizability higher than the T0 2, the NLO responses of T1, T2, T4, T6, T7, T9, T11, T12, T17, T21, T22, T27, T29, T32, T33 and T34 compounds display a dominant dipolar character, with the exception of T9, T33 compounds (l = 1064 nm) dominated by their octupolar component.…”

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

“…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.…”