Novel supramolecular co-crystal of 3-aminobenzoic acid with 4-acetyl-pyridine: Synthesis, X-ray structure, DFT and Hirshfeld surface analysis

Mulveer Singh,Sumati Anthal,P. J. Srijana,B. Narayana,B. K. Sarojini,U. Likhitha, Kamal,Rajni Kant

Journal of Molecular Structure（2022）

引用 7|浏览7

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摘要

•3-Aminobenzoic acid: 4-acetylpyridine (ABA:AP) has been synthesized and its structure analyzed using X-ray crystallographic techniques.•The molecular geometry of the co-crystal was optimized by HF and re-optimized by DFT methods.•The Hirshfeld surface analysis has been made to investigate the intermolecular interactions.

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关键词

Co-crystal,X-ray diffraction,DFT,HF,Hirshfeld surface,Crystal voids

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