Vibrational spectroscopy, electrical characterization, nonlinear optical properties and DFT calculation of (NEt₄)(H₂AsO₄)(H₃AsO₄)₂

Synthesis and crystal structure of (NH4)[Ni3(HAsO4)(AsO4)(OH)2]

“…The natural occurrence of numerous arsenates creates a mineralogical spotlight and hence the need for a crystalchemical classification of the respective minerals (Drahota & Filippi, 2009;Majzlan et al, 2014). However, arsenate(V) minerals or synthetic compounds have been investigated not only because of their rich structural chemistry but also for their technical relevance, for example in terms of non-linear optical properties (Dhouib et al, 2014(Dhouib et al, , 2017 or protonic conductivity (Chouchene et al, 2017a,b).…”

DFT computation, Hirshfeld surfaces analysis, non-linear optical and spectroscopic investigations of a novel non-centrosymmetric organic –inorganic hybrid material [(CH3CH2)4N]HSeO4(H2SeO4)2

“…The experimental spectrogram of high resolution nuclear magnetic resonance of the 13 C MAS NMR is reported for the [(C2H5)4N]HSeO4(H2SeO4)2 salt in Figure 9. The 13 C NMR spectrum presents two signals for three different carbon environments.…”

“…These materials have a noncentrosymmetric unit cell, which may reflect the possibility to obtain good materials for NLO, whereas their applications are limited due to their thermal, poor mechanical stabilities, and the lack of sufficiently large single crystals of optical quality. As a result, several reports of macroscopic and microscopic responses for organic-inorganic (NLO) systems have recently appeared in the literature [12][13][14]. The DFT/B3LYP-31G(d) calculated polarizability α, hyperpolarizability β, and electric dipole μ, showed good NLO properties for the [(C3H7)4N]HSeO4(H2SeO4)2 material, crystallized in the monoclinic space group Ia (Z = 4, a = 7.3160(2) Å, b = 31.7630(4) Å, c = 8.6890(2) Å, β = 95.340(2)°) [14].…”

“…The non-linear optical properties of the title compound are studied theoretically, which allowed us to calculate the electric dipole moment μtot, the isotropic polarizability αtot, and the first hyperpolarizability βtot. The solid CP-MAS 13 C NMR characterization is also discussed.…”

Three new acidM+arsenates and phosphates with multiply protonated As/PO4groups

“…M + phosphates and arsenates, and their crystal structures and physicochemical properties, have been extensively studied. Several compounds exhibit interesting properties, such as protonic conductivity (Chouchene et al, 2017a,b;Volkov et al, 1995Volkov et al, , 1997Voronov et al, 2013;Dekhili et al, 2018) or nonlinear optical properties (Dhouib et al, 2014a(Dhouib et al, , 2017Kumaresan et al, 2008).…”