Synthesis, characterization, DFT and antibacterial studies of a novel vitamin B6 Schiff base and its Cu(II) and Zn(II) complexes

Chemical Synthesis, Characterization, and Computational Investigation of Two Schiff Bases Derived From 3-(2-Hydroxyphenyl)-4-amino-4H-1,2,4-triazole-5- thiol and Their Corresponding Oxovanadium(IV) Complexes

“…Other different properties of the molecules like kinetic stability, chemical reactivity, polarizability, hardness, etc. are functions of HOMO and LUMO energy gap [7,8] and were determined using previously reported equations [7]. These properties for different chemical species are organized in Table 4.…”

“…The small HOMO-LUMO energy gap in these compounds predict high chemical reactivity, enhanced softness, and reduced hardness (Table 4) of complexes than that of ligands. The comparison between two complexes disclosed that the ML 1 complex possess better reactivity, lesser stability, and superior hardness than ML 2 complex because of slightly lower orbital gap (considering the spin 1 state) [8]. Chemical potential is related to the electron donating property of compounds and electrophilicity is related to the electron accepting properties [3].…”

“…It helps in calculating and analyzing the electronic and structural properties, transport and optical properties, interactions and types of bonding, and other distinct features for specialized applications [3,6]. The computational approach helps to acquire a thorough understanding of the correlation between the structure of the studied compounds and its properties by revealing the structural and spectroscopic features at the atomic level, the reaction mechanisms, electronic rearrangement, and minimum energy conformers [7,8].…”

New mononuclear Fe(III), Co(II), Ni(II), Cu(II), and Zn(II) complexes incorporating 4‐{[(2 hydroxyphenyl)imino]methyl}phenyl‐4‐methylbenzenesulfonate (HL): Synthesis, characterization, theoretical, anti‐inflammatory, and molecular docking investigation

“…On the one hand, Schiff bases have attracted a lot of attention because of their important complex formation and pharmacological properties 14 . Anticonvulsant, antiviral, antimicrobial, antioxidant, antitubercular, anticancer, anti‐HIV, antihelmintic, and anti‐inflammatory properties were found in Schiff‐bases and their metal complexes 15–20 . And beside their importance in catalyst applications 21–23 .…”

“…14 Anticonvulsant, antiviral, antimicrobial, antioxidant, antitubercular, anticancer, anti-HIV, antihelmintic, and anti-inflammatory properties were found in Schiff-bases and their metal complexes. [15][16][17][18][19][20] And beside their importance in catalyst applications. [21][22][23] Furthermore, the azomethine connection has been considered to be responsible for their biological actions.…”