P. Umarani, A. Thiruvalluvar, C. Raja
Dec 1, 2018
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Journal
Journal of Molecular Structure
Abstract
Abstract A new crystal, (4-Methoxyphenyl) methanaminium bromide (4MPMAB) was successfully developed by suitably functionalising the counter anion for nonlinear optical applications. Structural analysis was carried out and explores the monoclinic crystal system of P21/c space group. The methoxy group of the cation is co-planar with the phenylene moiety with an r.m.s deviation of 0.0294 A from the mean plane (C1 C8/O1). The donor mesomeric effect of methoxy group is revealed. The strong bonding nature and intermolecular N H---Br interaction between the ammonium cation and the halide anion are evidenced. In addition to that, C H---Br and C H---π interactions are also observed. As the protonation takes place by the hydrogen of hydrobromic acid (HBr), the contribution of HBr is highlighted in the formation of the 4MPMAB crystal. Powder X-ray diffraction (PXRD) study authenticates the good crystalline nature of the sample. Fourier transform infrared (FT-IR), 1H and 13C Nuclear magnetic resonance (NMR) spectral study ascertained the functional groups, the formation of the molecule and the N H---Br interaction of the grown crystal. The crystal is stable up to 219 °C. 4MPMAB has soft nature. The crystals have 65% optical transmission from 330 nm to 1100 nm with estimated optical band gap value of 3.5 eV. Z-scan study exhibits the higher third-order nonlinearity of 4MPMAB crystal. The influence of charge transfer on third-order nonlinear optical properties were revealed. Further, the optical limiting performance of 4MPMAB crystal has also been investigated.