Abstract
Sodium guanidinium bis(4-methylbenzenesulfonate) hydrate (NGMBS) crystallized in the monoclinic crystal system with non-centrosymmetric space group P21. The mixed ionic crystal assembly was stabilized by N H⋯O hydrogen bonding involving guanidinium ion and with Na+ ions surrounded by aqua ligands and S–O oxygen atoms completing six coordination involving with coordinate covalent and ion–dipole interactions. A supramolecular assembly in two dimensions (along the a and b-axis) is possible by H-bonding which brought the Na+ within a distance of 3.6493 Å. The two 4-methylbenzenesulfonate ligands in one formula unit were not identical and exhibited structural variations. Hirshfeld analyses indicated significant interaction due to N⋯H, O⋯H, and Na+ … O. The vibrational bands were ascertained using FTIR. A cut-off wavelength of 273 nm and bandgap of 4.50 eV were estimated from UV–visible spectroscopy. The compound excited at 260 showed emission at 291 nm. Colour purity up to 95.62 % was estimated from chromaticity calculations. Kurtz-Perry's method confirmed that NGMBS showed NLO properties 1.5 times than KDP. The NGMBS crystal demonstrated superior resistance to LASER induced damage as compared to urea.
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