Structural, thermal, linear and nonlinear optical and cytotoxicity studies of a novel organic stilbazolium salt: 4-[2-(4-hydroxyphenyl)ethenyl]-1-methylpyridinium 4-styrenesulfonate

Abstract

Organic non-linear single crystals of 4-[2-(4-hydroxyphenyl)ethenyl]-1-methylpyridinium 4-styrenesulfonate (HMSS) are grown by means of slow solvent evaporation growth process. Stoichiometric ratio of the elements existing in the compound is identified by elemental analysis. Single crystal X-ray diffraction discloses that the developed crystal being included in to P21/n space group with monoclinic crystal system. In addition, an analysis of crystal structure and Hirshfeld surface are used to expose the intermolecular interaction and hydrogen bonds. Quantum chemical calculations performed using the density functional theory (DFT) at DFT/B3LYP/6–311+G(d,p) level of the compound provides further insight on the properties in particular molecular electrostatic potential, natural bonding orbital analysis (NBO), Mulliken and NPA charges, static dipole moment, polarizability, first order hyperpolarizability and thermodynamic functions. The frequencies (vibrational) of the compound HMSS are recognized using FT-IR and FT-Raman analysis and compared with the calculated data. Thermal properties of HMSS are accomplished via the way of TG and DSC analyses. Further, antiproliferative behavior of the obtained compound is assayed against human breast adenocarcinoma cells MCF 7 and normal Vero cells (monkey's kidney cells).