Synthesis, structural characterization and Hirshfeld surface analysis of NLO active 3-hydroxypyridinium 2,4-dinitrophenolate single crystals

Manivannan, D.; Dhanalakshmi, M.; Guganathan, L.; Kokila, T.; Moorthy, Madhappan Santha; Markkandan, R.; Kim, S. C.; Balakrishnan, C.

doi:10.1007/s10854-022-07927-1

Cited by 2 publications

(1 citation statement)

References 18 publications

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“…Especially the pyridinium cations have been studied widely and particular attention has been given to the donor-acceptor properties [4]. Some of the crystal structural studies of 2-aminopyridinium picrate [5], 3-aminopyridinium picrate [6], 4-aminopyridinium picrate [7], 2-methyl pyridinium picrate [8], 3-methylpyridinium picrate [9] and 4-methylpyridinium picrate [10] Recently we have reported the supramolecular structure of 2-bromopyridinium picrate [11], 3hydroxypyridinium 2,4-dinitrophenolate and 4-hydroxypyridinium 2,4-dinitrophenolate [12]. Herein, we report the crystallographic structure, supramolecular architecture, optical properties and Hirshfeld surface analysis of two charge transfer crystals of 3-acetylpyridinium picrate (I) and 3-acetylpyridinium picrate (II).…”

Section: Introductionmentioning

confidence: 99%

Synthesis, structural characterization and Hirshfeld surface analysis of 3-acetylpyridinium and 4-acetylpyridinium picrate crystals

Guganathan

Balakrishnan²,

Suppuraj³

et al. 2023

Preprint

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Single crystals of 3-acetylpyridinium picrate (I) and 4-acetylpyridinium picrate (II) were grown in slow evaporation environments. Harvested crystals were characterized by single-crystal X-ray diffraction, infrared spectrum, diffuse reflectance and photoluminescence spectrum, thermal and Hirshfeld surface analysis. Crystal (I) crystallizes a triclinic crystal system with a centric (Pī) space group and (II) crystallizes in a monoclinic system with a centric (P21/c) space group. The molecule is associated with accommodating C-H•••O, N-H•••O and π•••π stacking interactions, very much responsible for the formation and strengthening of the supramolecular network. TG/DTA analysis reveals the thermal pattern of the complexes. Intermolecular interactions are quantified by Hirshfeld surface analysis.

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Section: Introductionmentioning

confidence: 99%

Synthesis, structural characterization and Hirshfeld surface analysis of 3-acetylpyridinium and 4-acetylpyridinium picrate crystals

Guganathan

Balakrishnan²,

Suppuraj³

et al. 2023

Preprint

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Synthesis, structure, Hirshfeld surface analysis, and computational studies of 2-amino-5-nitropyridine-2,4-dinitrophenol cocrystal

Sivaraman

Balakrishnan

Suppuraj³

et al. 2022

Struct Chem

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Crystal structure of 2-amino-5-nitropyridine-2,4-dinitrophenol (ANDP) grown by slow evaporation solution growth method was elucidated by single crystal X-ray diffraction analysis and it belongs to monoclinic system with centrosymmetric space group P21/n. The crystallinity and homogeneity of the material was con rmed by powder X-ray diffraction which agrees well with the simulated pattern with varied intensities. The functional groups present in the molecule are identi ed by FT-IR analysis and the band gap energy was estimated using diffuse re ectance data by the application of Kubelka-Munk algorithm.The thermal stability of the compound was investigated by carrying out TG-DTA analysis. Theoretical calculations were performed using density functional theory method to derive the dipole moment and hyperpolarizability. High value of rst-order molecular hyperpolarizability (β) suggests that it is a potential microlevel NLO candidate.

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Synthesis, structural characterization and Hirshfeld surface analysis of NLO active 3-hydroxypyridinium 2,4-dinitrophenolate single crystals

Cited by 2 publications

References 18 publications

Synthesis, structural characterization and Hirshfeld surface analysis of 3-acetylpyridinium and 4-acetylpyridinium picrate crystals

Synthesis, structural characterization and Hirshfeld surface analysis of 3-acetylpyridinium and 4-acetylpyridinium picrate crystals

Synthesis, structure, Hirshfeld surface analysis, and computational studies of 2-amino-5-nitropyridine-2,4-dinitrophenol cocrystal

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