Optical investigation, electric properties and DFT computational studies of a promising nonlinear optic hybrid material: 2-ammoniumbenzamide nitrate single crystal

Abstract 2-ammoniumbenzamide nitrate (Figure 1), abbreviated as 2-ABN, is a non-centrosymmetric compound which crystallizes in the orthorhombic system with P212121 space group. Recently, in 2018, We reported the synthesis and physico-chemical properties of a new non-centrosymmetric 2 ammoniumbenzamide trioxonitrate crystals [C7H9N2O]NO3 [1]. In this paper, the UV-Vis and emission properties are discussed. On other hand, the electrical properties of the compound were studied using impedance spectroscopy in the frequency and temperature range of 103 Hz- 1 MHz and 297–392 K, respectively. The frequency dependence of the conductivity is interpreted in term of Jonschers law. The equivalent circuit is modeled by a combination of resistance (R1) in series with (R2//C) to explain the impedance results. The dielectric data were analyzed using complex electrical modulus at various temperatures. On account of the non-centrosymmetric geometry, we have computed the first hyper-polarizability β parameter for the nonlinear optic property of 2-ammoniumbenzamide nitrate with four DFT functionals viz B3LYP, Cam-B3LYP, LC-BLYP, and M06 using 6-311++G basis set. Further, the frontier molecular orbitals have been computed with B3LYP/6-311++G method and analyzed. Also, the TD-DFT calculations were performed at B3LYP/6-311++G to study the electronic transition and the theoretical UV-Vis spectra.