New supramolecular cocrystal of 2-amino-5-chloropyridine with 3-methylbenzoic acids: Syntheses, structural characterization, Hirshfeld surfaces and quantum chemical investigations

Thanigaimani, Kaliyaperumal; Khalib, Nuridayanti Che; Temel, Ersin; Arshad, Suhana; Razak, Ibrahim Abdul

doi:10.1016/j.molstruc.2015.06.015

Cited by 70 publications

(12 citation statements)

References 66 publications

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“…The 27 elements of the 3D matrix will be reduced to 10 components due to Kleinman symmetry. The calculated value of β of the present chalcone molecule was observed to be greater than the urea (0.13 × 10 −30 ), which is an imperative prototypical molecule generally used as a threshold value for comparative purposes [14]. The greater value of β could be attributed to the presence of intermolecular interactions such as C-H-O and π…π in the molecule.…”

Section: Nlo Analysismentioning

confidence: 62%

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Evaluation of structural, Hirshfeld surface and density functional theory of novel NLO thienyl chalcone single crystal

et al. 2019

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A novel NLO-active chalcone derivative (E)-1-(5-chlorothiophene-2-yl)-3-(4-dimethylamino) phenyl) prop-2-en-1-one has been synthesized by adopting Claisen-Schmidt condensation reaction method. Using DMF as solvent, single crystals of the compound were grown by solution growth technique. The grown crystals are of diamond-shaped dark red colour in nature, and these crystals are characterized using different experimental methods. NMR and LC-MS spectral methods are used to confirm the molecular structure of the synthesized compound. The observed fluorescence spectrum clearly signifies that the newly grown crystal could be utilized as a new green light-emitting material. The molecular 3-dimensional hirshfeld surface and the corresponding 2-dimensional finger print plot representation quantifying the percentage contribution of each individual atom present in the compound were studied. From the density functional theory, the values of HOMO, LUMO and their energy gap were determined. The values of global chemical reactivity descriptors such as chemical hardness (η), global softness (σ), electrophilicity (ω), ionization potential (I) and chemical potential (μ) have been calculated. The molecular electrostatic potential map identifies the potential sites for electrophilic and nucleophilic attack in the molecule. The NLO parameters such as molecular polarizability (α), dipole moment (μ) and first-order hyperpolarizability (β) were determined using density functional theory.

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Section: Nlo Analysismentioning

confidence: 62%

“…The calculated energy gap value along with their E HOMO and E LUMO values is given in Table 1. The value of energy gap is observed to be small (3.278 eV) which signifies the softness nature, greater chemical reactivity and polarizability of the molecule [14].…”

Section: Homo-lumo Analysismentioning

confidence: 95%

Evaluation of structural, Hirshfeld surface and density functional theory of novel NLO thienyl chalcone single crystal

et al. 2019

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“…In contrast to salts, cocrystal formation can be envisaged for acidic, basic and neutral APIs to open up new opportunities for the pharmaceutical industry [4]. Cocrystal synthesis has been carried out using a variety of methods, such as slow evaporation [5,6], cooling crystallization [7,8], slurry crystallization [9], and mechanochemical synthesis and so on [10].…”

Section: Introductionmentioning

confidence: 99%

Preparation of Theophylline-Benzoic Acid Cocrystal and On-Line Monitoring of Cocrystallization Process in Solution by Raman Spectroscopy

et al. 2019

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Pure theophylline-benzoic acid cocrystal was prepared via slurry and cooling crystallization in solution to overcome the disadvantages of existing preparation methods. The target cocrystal was characterized by powder X-ray diffraction (PXRD), thermalgravimetric analysis (TGA), differential scanning calorimetry (DSC) and Raman spectroscopy. The slurry and cooling cocrystallization process in solution was monitored via on-line Raman spectroscopy. The results obtained from on-line Raman monitoring can exhibit the transformation process from raw materials (theophylline and benzoic acid) to cocrystal and show the cocrystal formation rate. Comparing each transformation process under different conditions in slurry crystallization, we found that suspension density of raw materials and temperature both have an impact on the theophylline-benzoic acid cocrystal formation rate. It could be concluded that the cocrystal formation rate increased with the increase of suspension density of raw materials. Further under the same suspension density, higher temperature will accelerate theophylline-benzoic acid cocrystal formation. Meanwhile, various data from the cocrystallization process in cooling crystallization, including nucleation time, nucleation temperature and suitable cooling ending point can be gained from results of on-line Raman monitoring.

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“…Cocrystals are homogeneous crystalline materials, of organic or inorganic origin, composed of two or more molecular assemblies joined by hydrogen bonding, π-π stacking or weak Vander-Waals interactions. 78,98 The following sections provide a summary of the cocrystal structures examined here.…”

Section: Cocrystalsmentioning

confidence: 99%

“…97 Cocrystals are homogeneous crystalline materials, of organic or inorganic origin, composed of two or more molecular assemblies joined by hydrogen bonding, π-π stacking or weak Vander-Waals interactions. 78,98 Different cocrystal structures can provide unique properties of value in pharmaceutical, [99][100][101] electrical, 102 and electronic industries. photodimerization reactions to occur.…”

Section: Introductionmentioning

confidence: 99%

Terahertz time domain spectroscopy (THz-TDS) for solid state analysis

Bandaranayake¹

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for their support and encouragement. I would like to convey my sincere gratitude to my previous advisor Professor Jonathan Blitz from the Department of Chemistry at Eastern Illinois University for the support and courage given to me during my master's studies. My special thanks should go to Cpt. Jagath Kahada, director of DCSL Company, for his moral support to take the first step in my graduate studies. My heartiest gratitude should goes to my loving parents, sister, brothers and all my friends for their numerous help, and giving me courage and strength. I would like to convey my special thanks to my beloved husband, Mahinda Kapilaratne, who encouraged me to start my graduate studies and giving his blessings to make it successful. Finally, I would like to thank my loving little daughter Nethuli, for her sacrifice, support and numerous help to make this journey possible.

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New supramolecular cocrystal of 2-amino-5-chloropyridine with 3-methylbenzoic acids: Syntheses, structural characterization, Hirshfeld surfaces and quantum chemical investigations

Cited by 70 publications

References 66 publications

Evaluation of structural, Hirshfeld surface and density functional theory of novel NLO thienyl chalcone single crystal

Evaluation of structural, Hirshfeld surface and density functional theory of novel NLO thienyl chalcone single crystal

Preparation of Theophylline-Benzoic Acid Cocrystal and On-Line Monitoring of Cocrystallization Process in Solution by Raman Spectroscopy

Terahertz time domain spectroscopy (THz-TDS) for solid state analysis

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