Theoretical studies of organotin(IV) complexes derived from ONO-donor type schiff base ligands

Abstract

In this work a molecular modeling study was carried out based on a series of organotin(IV) derivatives which were complexed with ONO-Donor type Schiff base ligands to build up a statistical data pool for researchers. For this purpose, various properties of the selected complexes such as energies, band gaps, chemical reactivity descriptors, polarizabilities, geometric parameters, (1)H-NMR, (13)C-NMR chemical shifting values were obtained through density functional theory using B3LYP, CAM-B3LYP, TPSSTPSS, TPSSh, HCTH, wB97XD, and MN12SX functionals. Empirical dispersion corrections were incorporated for some functionals and solvent effects were also taken into account through applying polarizable continuum model (PCM). (1)H-NMR, (13)C-NMR chemical shifts were calculated via linear regression analysis using either gauge invariant atomic orbital (GIAO) or continuous set of gauge transformations (CSGT) methods. While structural properties were being explored, quantitative effects of utilized functionals and empirical dispersion corrections over calculated properties were shown in detail.

New diorganotin(IV) complexes of Schiff base derived from 4‐amino‐3‐hydrazino‐5‐mercapto‐4H‐1,2,4‐triazole: Synthesis, structural characterization, density functional theory studies, atoms‐in‐molecules analysis and antifungal activity

“…The ground state optimized geometries in the gas phase of diorganotin(IV) complexes 1 and 2 calculated at the B3LYP/6‐31G(d,p)/Def2‐SVP (Sn) level of theory are presented in Figure . The functional B3LYP has been credibly reported previously for electronic structure calculations of several organotin(IV) complexes with hetero donor atoms …”

“…The functional B3LYP has been credibly reported previously for electronic structure calculations of several organotin(IV) complexes with hetero donor atoms. [34][35][36]59,63] The frequency analysis indicates that the optimized geometric configuration is the local minima on the potential energy surface of R 2 Sn(L)Cl complexes. The optimized geometrical parameters and bond lengths in the coordination sphere of the studied complexes are presented in Table S7.…”

“…In contemporary research, density functional theory (DFT)‐based methods are used rationally to account for the electron correlation for organotin(IV) complexes with hetero donor atoms, thus resulting in the successful calculation of their geometric structures . However, combined experimental and computational studies of organotin(IV) complexes of Schiff bases are rarely reported .…”

“…[32,33] In contemporary research, density functional theory (DFT)-based methods are used rationally to account for the electron correlation for organotin(IV) complexes with hetero donor atoms, thus resulting in the successful calculation of their geometric structures. [34][35][36] However, combined experimental and computational studies of organotin(IV) complexes of Schiff bases are rarely reported. [31] Therefore, a comprehensive study of the electronic structure of these complexes is indispensable in order to formulate a theoretical basis for their structural features.…”

Synthesis, Thermal Characterization and in vitro Antibacterial Assessment of Co(II) and Cd(II) Complexes of Schiff Base Derived from Amoxicillin and Thiophene-2-carbaldehyde

“…Molecular modeling study: The experimental aspects for the structural characterization of the synthesized organic ligand and metal complexes can be visualized by theoretical studies based on quantum mechanical calculations in the special designed molecular modeling software [35]. In present study, 3D molecular modeling structure of the proposed ligand and metal complexes was evaluated by CsChemOffice 3D Ultra-11 and ArgusLab (4.0.1) program package, which revealed octahedral geometry for the Co-AMXTC2 and tetrahedral geometry for Cd-AMXTC2 complex.…”