3 research outputs found

    Dibutyltin(IV) formulations: Synthetic aspect, spectroscopic interpretation, and computational calculation

    No full text
    This research article reports a series of dibutyltin(IV) complexes, Bu2SnL(n)A (1a–d), synthesized by the reaction of sodium salts of substituted pyrazolones (L(n)H) and aromatic carboxylic acid (AH) with dibutyltin dichloride in dried THF solvent. The newly synthesized dibutyltin(IV) complexes were characterized by FT-IR, NMR (1H, 13C, 119Sn) spectroscopy and mass study. The coordination mode of both ligands with central tin atom was explicated with spectroscopic analysis of the complexes. The spectroscopic results revealed that the substituted pyrazolone ligand coordinates to the tin atom in a bidentate fashion via enolic oxygen and a carbonyl oxygen atom. In contrast, the aromatic carboxylic acid ligand coordinates in a monodentate manner through the carboxylic oxygen atom, resulting in a penta-coordinated environment around the central tin atom. Computational calculations using density functional theory (DFT) provide insights into the optimized molecular structures, energies, Mulliken charges and distortion in bond lengths and bond angles of the newly generated complexes. The global reactivity descriptors and the frontier molecular orbitals (FMOs) were calculated to understand the structural and electronic properties of dibutyltin(IV) formulations. The theoretical study explores the proposed penta-coordinated environment around tin atoms, revealing a distortion in the geometry of the complexes

    Novel organic–inorganic hybrid dimethyltin(IV) complexes of heterocyclic carboxylic acid and N-phthaloyl amino acids: Design, synthesis, spectroscopic characterization, DFT calculations and their anti-oxidant potential

    No full text
    Four new organic–inorganic hybrid dimethyltin(IV) complexes (1–4) having general formula Me2SnAL which were generated by the reaction of dimethyltin(IV) dichloride with sodium salts of indole-3-acetic acid (AH) and flexible N-phthaloyl amino acids (LH) in 1:1:1 molar ratio in refluxing dry THF. The plausible structure of newly generated complexes has been elucidated on the basis of spectroscopic [IR, NMR (1H,13C,119Sn), HRMS] studies. The suggested five coordinated geometry of the hybrid dimethyltin(IV) complexes have been further supported by computational calculations using density functional theory (DFT). DFT calculations were carried out using B3LYP/6-31G* functional basis set. DFT calculations furnish an insight into the optimized geometry, optimized energy, stability, global reactivity descriptors and frontier molecular orbital (FMO) analysis of newly synthesized organic–inorganic hybrid dimethyltin(IV) complexes. These newly synthesized complexes were also evaluated for their anti-radical activity by DPPH free radical scavenging assay. All the dimethyltin(IV) complexes acted as efficient radical scavengers.</p

    Book of Abstracts of the 2nd International Conference on Applied Mathematics and Computational Sciences (ICAMCS-2022)

    Get PDF
    It is a great privilege for us to present the abstract book of ICAMCS-2022 to the authors and the delegates of the event. We hope that you will find it useful, valuable, aspiring, and inspiring. This book is a record of abstracts of the keynote talks, invited talks, and papers presented by the participants, which indicates the progress and state of development in research at the time of writing the research article. It is an invaluable asset to all researchers. The book provides a permanent record of this asset. Conference Title: 2nd International Conference on Applied Mathematics and Computational SciencesConference Acronym: ICAMCS-2022Conference Date: 12-14 October 2022Conference Organizers: DIT University, Dehradun, IndiaConference Mode: Online (Virtual
    corecore