Preparation, crystal structure, spectroscopic studies, DFT calculations, antibacterial activities and molecular docking of a tridentate Schiff base ligand and its cis‐MoO₂ complex

Abstract

We synthesized a tridentate Schiff base ligand, 6-(((2-hydroxyphenyl)amino) methylene)-2-methoxycyclohexa-2,4-dienone [H 2 L], as well as its Mo(VI) complex [MoO 2 (L)(DMSO)], and then characterized them completely using elemental analysis, FT-IR, UV-Vis and 1 HNMR spectroscopy techniques. Xray single crystal diffraction method was used for the determination of the structure of the synthesized ligand and complex. All other spectroscopic techniques performed, confirmed that [MoO 2 (L)(DMSO)]had an octahedral geometry around the Mo(VI) central ion coordinated by the donor atoms of the deprotonated ligand, two oxido groups and one oxygen atom of DMSO molecule. Hybrid functional B3LYP with DGDZVP as basis set was applied for DFT calculations of the compounds in their ground state. The MEP, Mulliken, HOMO-LUMO energy gap and thermodynamic properties of the compounds were also theoretically predicted. In-vitro antimicrobial studies on the synthesized compounds indicated the great antibacterial activities of the Mo(VI) complex against Escherichia coli, Staphylococcus aureus, Pseudomonas aeruginosa and Bacillus cereus bacteria.

DFT/TDDFT Investigation on the Electronic Structure and Spectroscopic Properties of Cis-Dioxomolybdenum (VI) Complexes

“…Transition metal complexes have attracted considerable attention in the development of coordination chemistry; due to their high stability and their important properties in different oxidation state. [1][2][3] These inorganic compounds exhibit a broad range of antiviral, 4 antibacterial, [5][6][7][8] antifungal agents, 9 anti-inflammatory activities, 10 transporting layer in organic light-emitting diodes 11 and hold promise to be used in various chemical and physical fields. The interest on the mentioned compounds increases during the last two decades, particularly for complexes containing functional groups with lone electron pairs such as studied Schiff base molybdenum complexes.…”

Crystal structure and optical characterization of a new hybrid compound, C6H9N2FeCl4, with large dielectric constants for field-effect transistors

“…It is generally associated with a high chemical reactivity, and low kinetic stability and is also termed a so molecule. [52][53][54] The HOMO is the orbital that primarily acts as an electron donor and the LUMO is the orbital that largely acts as an electron acceptor. HOMO−2, HOMO−1, HOMO, LUMO, LUMO+1 and LUMO+2 molecular orbital isosurfaces along with their energy values are illustrated in Fig.…”

Tenability on schiff base Hydrazone derivatives and Frontier molecular orbital

“…However, the emergence of drug resistance, tolerance, and side effects has necessitated the development of a new class of antibacterial agents with enhanced pharmacological properties [ 7 , 8 ]. 1,3,5-Triazine derivatives, also called s-triazine, have been known [ [9] , [10] , [11] , [12] ] for a long period. Scientists have found widespread applications in the pharmaceutical, textile, plastic, and rubber industries, and are used as pesticides, dyestuffs, optical bleaches, explosives, and surface-active agents.…”

“…This activity is attributed to the formation of stable chelate complexes with transition metals which catalyse physiological processes [ 11 ]. They also act as herbicides, insecticides, nematicides, rodenticides, plant growth regulators, and sterilant for houseflies, among other applications [ 12 , 15 ].…”