Crystal structure, growth, spectral, Hirshfeld surface, optical, thermal and third harmonic nonlinear optical studies of 2-amino-6-methyl pyridine-1-ium acetamido acetate monohydrate single crystal

• Published in: Journal of materials science. Materials in electronics Vol. 33; no. 35; pp. 26522 - 26543
• Main Authors: Srividya, J., Sivamadhavi, V., Anbalagan, G.
• Format: Journal Article
• Language: English
• Published: New York Springer US 01.12.2022; Springer Nature B.V
• Subjects: Bonding strength; Characterization and Evaluation of Materials; Chemistry and Materials Science; Crystal growth; Crystal structure; Ethanol; Hydrogen atoms; Hydrogen bonding; Materials Science; Molecular structure; NMR; Nonlinear optics; Nuclear magnetic resonance; Optical and Electronic Materials; Pyridines; Single crystals; Surface analysis (chemical); Thermal stability; Thermogravimetry; Time correlation functions
• ISSN: 0957-4522; 1573-482X
• DOI: 10.1007/s10854-022-09331-1

Single crystals of the novel 2-amino-6-methyl pyridine-1-ium acetamido acetate monohydrate (MPNG) were grown by the slow evaporation approach using an equimolar ethanol–water mixed solvent. The elucidated structure of the single crystal with single-crystal X-ray diffraction technique designates centrosymmetric triclinic molecular arrangement. Molecular packing was established through strong hydrogen-bonded network with a ladder pattern formed by S (8), R 6 4 (12), R 2 2 (10), R 6 6 (22) and R 6 6 (20) ring motifs of C–H⋯ π and π – π linkages. Essentially predicted non-bonded interactions were corroborated through Hirshfeld surface analysis. The spectral profile of MPNG in the UV–visible region supports the cause for its optical band through the Tauc, Urbach and dispersion plots. Molecular structure was analysed from FT-IR and FT-Raman spectral data. NMR spectra confirmed the proton positions using the magnetic environment experienced by carbon and hydrogen atoms. Time-correlated single-photon counting (TCSPC) lifetime studies predicted the scintillating efficacy of MPNG. The magnitude of third harmonic nonlinear susceptibility, χ (3) (5.298 × 10 –6 esu) obtained from Z-scan data with second-order molecular hyperpolarizabilty (9 × 10 –35 esu) establishes the promising scope for optical applications. Thermogravimetry coupled with differential scanning calorimetry (DSC) declares the optimal thermal stability of the material till 95 °C.