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Indium(III) and organotin(IV) 2-(methoxycarbonyl)benzenethiolates: Synthesis, structure and properties

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dc.contributor.authorKumar, Krishna
dc.contributor.authorTiwari, Priyanka
dc.contributor.authorMoharana, Srikanta
dc.contributor.authorKant, Rajni
dc.contributor.authorBhattacharya, Subrato
dc.date.accessioned2025-01-27T09:57:04Z
dc.date.available2025-01-27T09:57:04Z
dc.date.issued2022
dc.description.abstractTwo compounds In(mts)3, 1 and triphenyltin(mts), 2 [where mts = 2-(methoxycarbonyl) ben- zenethiolate] were synthesized and characterized. Both the compounds crystallize in the monoclinic system; 1 with space group P21/c and 2 with space group P21/n. Molecule 1 has a distorted trigonal bipyramidal geometry around the In(III) center. In the case of 1, out of the three mts ligands, two bind (S and O) bidentately while the third one binds mainly through its S atom, whereas 2 has a tetrahedral geometry around Sn(IV) center in which the mts ligand is bonded through its S atom only. Hirshfeld analyses were carried out to understand the nature of weak interactions responsible for the deviation from the ideal geometry of both compounds. Quantum chemical calculations were carried out at the DFT level using B3LYP functional in order to get the optimized geometry and vibrational frequencies. Natural bond orbital analyses (NBO) were performed to explore hyper-conjugative interaction energies, HOMO-LUMO, and various inter and intramolecular transitions. The thermodynamic profiles and electrostatic potential surfaces of the compounds have been investigated. Bulk properties such as dielectric loss/constant and AC conductivities have also been explored. � 2022 Elsevier B.V.
dc.identifier.doihttps://doi.org/10.1016/j.molstruc.2022.132801
dc.identifier.issn222860
dc.identifier.urihttps://dl.bhu.ac.in/ir/handle/123456789/13524
dc.publisherElsevier B.V.
dc.subjectAC conductivity
dc.subjectDFT
dc.subjectDielectric properties
dc.subjectFMO
dc.subjectHirshfeld analysis
dc.subjectMolecular structure
dc.subjectSynthesis
dc.titleIndium(III) and organotin(IV) 2-(methoxycarbonyl)benzenethiolates: Synthesis, structure and properties
dc.typeArticle
dspace.entity.typePublication
journal.titleJournal of Molecular Structure
journalvolume.identifier.volume1260

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