PMID- 37089303 OWN - NLM STAT- PubMed-not-MEDLINE LR - 20230425 IS - 2405-8440 (Print) IS - 2405-8440 (Electronic) IS - 2405-8440 (Linking) VI - 9 IP - 4 DP - 2023 Apr TI - Experimental and theoretical analyses and investigation of intermolecular interactions and antibacterial activity of a novel proton transfer compound:8-hydroxyquinolinium oxalate monohydrate. PG - e14703 LID - 10.1016/j.heliyon.2023.e14703 [doi] LID - e14703 AB - A novel proton transfer compound, 8-hydroxyquinolinium oxalate monohydrate was synthesised by solid state grinding of 8-hydroxyquinoline and oxalic acid. The resulting compound is characterised by single crystal X-ray diffraction (SXRD), FT-IR, UV-Visible, TG/DTG, DTA and DSC analyses. The compound crystallizes in monoclinic crystal system with space group P21/n. The carboxylate oxygen O(2) which acts as a tetrafurcated acceptor of four hydrogen bonds is the main feature of the crystal structure. The molecules are linked together by O-Hcdots, three dots, centeredO, N-Hcdots, three dots, centeredO and C-Hcdots, three dots, centeredO hydrogen bonds. Carbonyl-carbonyl interactions play a crucial role in stabilising the crystal packing. Hirshfeld surface analysis and the associated finger print plots facilitates the comparison of intermolecular interactions. The nature of charge density distribution and topological parameters of the proton transfer region N(1)-H(1A)cdots, three dots, centeredO(2) hydrogen bond reveals that the bond has considerable covalent character. Natural Bond Orbital (NBO) has been extended to analyse the nature and strength of intermolecular interactions. Topology analysis using ELF and LOL reveals electron localisation and depletion regions. ADMET analysis reveals that the compound satisfies Lipinski's rule of five and drug likeness. Antibacterial activity was screened against 3 g positive - Bacillus subtilis, Enterococcus faecalis, Staphylococcus aureus and 2 g negative strains- Klebsiella pneumonia and Salmonella typhi by employing disc diffusion method. CI - (c) 2023 The Authors. FAU - Mathew, Binimol Mary AU - Mathew BM AD - Department of Chemistry, Sree Narayana College, Chempazhanthy, Thiruvananthapuram, 695587, India. FAU - Suma, S AU - Suma S AD - Department of Chemistry, Sree Narayana College, Chempazhanthy, Thiruvananthapuram, 695587, India. FAU - Sudarsanakumar, M R AU - Sudarsanakumar MR AD - Department of Chemistry, Mahatma Gandhi College, Thiruvananthapuram, 695004, India. FAU - Joe, I Hubert AU - Joe IH AD - Department of Physics, University of Kerala, Thiruvananthapuram, 695581, India. FAU - Anitha, L AU - Anitha L AD - Department of Chemistry, Mahatma Gandhi College, Thiruvananthapuram, 695004, India. FAU - Suresh, Suganya AU - Suresh S AD - Laboratory of Biocrystallography and Computational Molecular Biology, Department of Physics, Periyar University, Salem, 636011, India. FAU - Anusree, S AU - Anusree S AD - Department of Chemistry, Mar Ivanios College, Thiruvananthapuram, 695015, India. LA - eng PT - Journal Article DEP - 20230321 PL - England TA - Heliyon JT - Heliyon JID - 101672560 PMC - PMC10114187 OTO - NOTNLM OT - ADMET OT - Antibacterial study OT - Hirshfeld surface analysis OT - MESP OT - NBO OT - Solid state grinding COIS- The authors declare that they have no known competing financial interests or personal relationships that could have appeared to influence the work reported in this paper. EDAT- 2023/04/24 06:41 MHDA- 2023/04/24 06:42 PMCR- 2023/03/21 CRDT- 2023/04/24 03:27 PHST- 2022/11/05 00:00 [received] PHST- 2023/03/11 00:00 [revised] PHST- 2023/03/15 00:00 [accepted] PHST- 2023/04/24 06:42 [medline] PHST- 2023/04/24 06:41 [pubmed] PHST- 2023/04/24 03:27 [entrez] PHST- 2023/03/21 00:00 [pmc-release] AID - S2405-8440(23)01910-2 [pii] AID - e14703 [pii] AID - 10.1016/j.heliyon.2023.e14703 [doi] PST - epublish SO - Heliyon. 2023 Mar 21;9(4):e14703. doi: 10.1016/j.heliyon.2023.e14703. eCollection 2023 Apr.