New insights into the predicament of DFT assisted optimized energy, stability and distortions of optimized topologies of some novel complexes of Zirconium (IV) and enhancement of antimicrobial potential

Abstract

A comprehensive density functional theory (DFT/B3LYP method) investigation was done to study the generation, optimized topologies, bonding, reactivity, stability, distortions and enhancement of antimicrobial potential of a number of organic–inorganic hybrid complexes of zirconium (IV). Zirconium (IV) complexes having the general formulae ZrL(Cl)2 and Zr(L)2 were prepared by the reaction of zirconium tetrachloride with dipotassium salts of sterically constrained oximes of heterocyclic β‐diketones in different stoichiometric ratios in refluxing anhydrous THF. Plausible topologies of these complexes were suggested with the aid of physico‐chemical and spectral studies. The optimized topologies of the complexs of the types ZrL(Cl)2 and Zr(L)2 were given by comprehensive DFT investigation. The molecular orbitals, molecular electrostatic potential, chemical reactivity, energy optimization, stability and distortions of these newly generated complexes were studied by DFT. These complexes were screened against bacterial isolate E. Coli and fungal isolates viz. A. Niger and T. Reesei. The chemical reactivity of these complexes is corroborated by small energy gap. Few principal quantum chemical descriptors were correlated with the enhancement of antimicrobial potential of these sterically constrained complexes of zirconium (IV). The presence of ‐CH2CH3, ‐C6H5 and –C6H4Cl (p) groups in complexes of the types ZrL(Cl)2 and Zr(L)2 provides an opportunity to examine the effect on optimized energy, stability and distortions of optimized topologies.

The computational study, thermodynamic parameters, and partial inhibition of spermatogenesis exhibited by toxicophores scaffolds of an organic–inorganic hybrid complex of tributyltin (IV)

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Deciphering mechanistic implications of antimicrobial and antioxidant potentials of certain new dibutyltin(IV) formulations as possible therapeutic options based on DFT and hybrid materials paradigm

“…The synergistic approach involving experimental and theoretical considerations assisted by DFT [ 1,2 ] for the design and development of stable, versatile, and superior organic‐inorganic hybrid materials has made unprecedented and exciting advances in the field of material chemistry. The superior properties and technological applications of these materials have enormous industrial implications.…”

“…An important advance in hybrid material chemistry came with a comprehensive investigation into the dilemma of DFT‐assisted optimized energy, distortions of optimized topologies, and stability of some hybrid materials in the previous contribution [ 1 ] which appears to be a formidable task. HOMO‐LUMO energy gap may be related to the chemical reactivity of hybrid materials as revealed by DFT studies.…”

Structural insights into some sterically demanding heterocyclic β-diketones: Optimized molecular structure, optimized energy, stability and Mulliken charge distribution based on DFT analysis

“…Chemistry is a discipline of science that is concerned with physical and chemical properties, composition, geometry and structure of substances which undergo physical and chemical transformations and the energy associated with these changes [1] . Now-a-days, the structures of the compounds are characterized with the assistance of HRMS, spectroscopic studies, [2] DFT [3][4][5][6] and single crystal X-ray analysis [7] . DFT has attracted researchers due to its extensive applications and plenty of knowledge in the field of structural [4,8] , medicinal and drug designing [9,10] chemistry.…”

“…Now-a-days, the structures of the compounds are characterized with the assistance of HRMS, spectroscopic studies, [2] DFT [3][4][5][6] and single crystal X-ray analysis [7] . DFT has attracted researchers due to its extensive applications and plenty of knowledge in the field of structural [4,8] , medicinal and drug designing [9,10] chemistry. A large number of very important structural parameters related to the electronic structure of atoms and molecules may be anticipated with the aid of DFT [5,6,11,12] .…”