ArticleFrontiers in chemistry2021
Molecular Structure, Spectral Investigations, Hydrogen Bonding Interactions and Reactivity-Property Relationship of Caffeine-Citric Acid Cocrystal by Experimental and DFT Approach.
Article in Frontiers in chemistry, 2021. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 8 papers.
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8 citing papers in PubMed.
- Ultrasound-assisted deep eutectic solvent extraction of polysaccharides from Melastoma dodecandrum: RSM optimization, ANN prediction, kinetics, structural characterization and cellular antioxidant activity.Ultrasonics sonochemistry · 2026Article
- Exploring Caffeine Extraction Using Hydrophobic Deep Eutectic Solvents: Experimental and Theoretical Approaches.ACS omega · 2025Article
- Experimental and Theoretical Study of the Synthesis of a Deep Eutectic Solvent Based on Protonated Caffeine, Ethylene Glycol, and ZnClMolecules (Basel, Switzerland) · 2025Article
- A New Screening Strategy for Flavonoid Components to Obtain a Satisfactory Co-Amorphous System with Piperine.AAPS PharmSciTech · 2025Article
- Cocrystal Prediction of Nifedipine Based on the Graph Neural Network and Molecular Electrostatic Potential Surface.AAPS PharmSciTech · 2024Article
- Complementary supramolecular drug associates in perfecting the multidrug therapy against multidrug resistant bacteria.Frontiers in immunology · 2024Article
- Insights into structural, spectroscopic, and hydrogen bonding interaction patterns of nicotinamide-oxalic acid (form I) salt by using experimental and theoretical approaches.Frontiers in chemistry · 2023Article
- Experimental and Quantum Chemical Studies of Nicotinamide-Oxalic Acid Salt: Hydrogen Bonding, AIM and NBO Analysis.Frontiers in chemistry · 2022Article
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Abstract
The pharmaceutical cocrystal of caffeine-citric acid (CAF-CA, Form II) has been studied to explore the presence of hydrogen bonding interactions and structure-reactivity-property relationship between the two constituents CAF and Citric acid. The cocrystal was prepared by slurry crystallization. Powder X-ray diffraction (PXRD) analysis was done to characterize CAF-CA cocrystal. Also, differential scanning calorimetry (DSC) confirmed the existence of CAF-CA cocrystal. The vibrational spectroscopic (FT-IR and FT-Raman) signatures and quantum chemical approach have been used as a strategy to get insights into structural and spectral features of CAF-CA cocrystal. There was a good correlation among the experimental and theoretical results of dimer of cocrystal, as this model is capable of covering all nearest possible interactions present in the crystal structure of cocrystal. The spectroscopic results confirmed that (O33-H34) mode forms an intramolecular (C25 = O28∙∙∙H34-O33), while (O26-H27) (O39-H40) and (O43-H44) groups form intermolecular hydrogen bonding (O26-H27∙∙∙N24-C22, O39-H40∙∙∙O52 = C51 and O43-H44∙∙∙O86 = C83) in cocrystal due to red shifting and increment in bond length. The quantum theory of atoms in molecules (QTAIM) analysis revealed (O88-H89∙∙∙O41) as strongest intermolecular hydrogen bonding interaction with interaction energy -12.4247 kcal mol
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