Bhagyashree Ravsaheb Salunkhe, E. Soorya, Subhash S. Pingale, Ratnamala Bendre, Shobha Waghmode, Sharda Gadale
{"title":"香芹酚衍生过渡金属配合物的计算和实验研究:结构、稳定性和生物活性","authors":"Bhagyashree Ravsaheb Salunkhe, E. Soorya, Subhash S. Pingale, Ratnamala Bendre, Shobha Waghmode, Sharda Gadale","doi":"10.1002/slct.202500759","DOIUrl":null,"url":null,"abstract":"<p>A set of novel carvacrol Schiff base complexes with Co (II), Ni (II), Cu (II), and Zn (II) viz. CoB, NiB, CuB, and ZnB, respectively, were synthesized and characterized by various analytical techniques like elemental analysis, NMR, MS, UV–vis, TGA, and FT-IR. Additionally, the single crystal structure of Schiff base ligand ScB was studied using single crystal X-ray diffraction method. The ligand structure showed a tetragonal geometry. In terms of their antimicrobial activity, the Schiff base metal complexes improved significantly, with the Cu(II) complex being the most effective antibacterial (20 mm inhibition zone with E. coli) and the Zn(II) complex being the most effective antifungal (19 mm inhibition zone with <i>A. niger</i>) for the series. The Zn(II) complex (GI<sub>50</sub> = 16.7 µg/mL) was the most effective of all of the anticancer screening with the A-549 cells. While in antioxidant activity CoB is having the highest % Scavenging activity of 46%. Further, structural and UV–vis spectroscopic analysis were done using DFT and TD-DFT calculations at 6–31G(d,p) and LANL2DZ level of theory. The most likely transitions observed in ligands and complexes are two types of π–π* transitions: one occurs between aromatic rings in the ligand, whereas the other takes place between the azomethine group and carvacrol moiety of the ligand. The characteristic peak observed for Schiff base is at 353.61 nm which corresponds to a π–π* transition. The values are in accordance with the experimental one, i.e., 362 nm. In NiB, a ligand-to-metal charge transfer (LMCT) transition observed at 435.86 nm, whereas in the CoB complex, a metal-to-ligand charge transfer (MLCT) transition is found at 575.87 nm. The ZnB complex does not exhibit either LMCT or MLCT transitions. These transitions wavelengths are also in good agreement with the experimental ones.</p>","PeriodicalId":146,"journal":{"name":"ChemistrySelect","volume":"10 28","pages":""},"PeriodicalIF":2.0000,"publicationDate":"2025-07-24","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":"0","resultStr":"{\"title\":\"Computational and Experimental Studies on Carvacrol-Derived Transition Metal Complexes: Structure, Stability, and Biological Activity\",\"authors\":\"Bhagyashree Ravsaheb Salunkhe, E. Soorya, Subhash S. Pingale, Ratnamala Bendre, Shobha Waghmode, Sharda Gadale\",\"doi\":\"10.1002/slct.202500759\",\"DOIUrl\":null,\"url\":null,\"abstract\":\"<p>A set of novel carvacrol Schiff base complexes with Co (II), Ni (II), Cu (II), and Zn (II) viz. CoB, NiB, CuB, and ZnB, respectively, were synthesized and characterized by various analytical techniques like elemental analysis, NMR, MS, UV–vis, TGA, and FT-IR. Additionally, the single crystal structure of Schiff base ligand ScB was studied using single crystal X-ray diffraction method. The ligand structure showed a tetragonal geometry. In terms of their antimicrobial activity, the Schiff base metal complexes improved significantly, with the Cu(II) complex being the most effective antibacterial (20 mm inhibition zone with E. coli) and the Zn(II) complex being the most effective antifungal (19 mm inhibition zone with <i>A. niger</i>) for the series. The Zn(II) complex (GI<sub>50</sub> = 16.7 µg/mL) was the most effective of all of the anticancer screening with the A-549 cells. While in antioxidant activity CoB is having the highest % Scavenging activity of 46%. Further, structural and UV–vis spectroscopic analysis were done using DFT and TD-DFT calculations at 6–31G(d,p) and LANL2DZ level of theory. The most likely transitions observed in ligands and complexes are two types of π–π* transitions: one occurs between aromatic rings in the ligand, whereas the other takes place between the azomethine group and carvacrol moiety of the ligand. The characteristic peak observed for Schiff base is at 353.61 nm which corresponds to a π–π* transition. The values are in accordance with the experimental one, i.e., 362 nm. In NiB, a ligand-to-metal charge transfer (LMCT) transition observed at 435.86 nm, whereas in the CoB complex, a metal-to-ligand charge transfer (MLCT) transition is found at 575.87 nm. The ZnB complex does not exhibit either LMCT or MLCT transitions. 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Computational and Experimental Studies on Carvacrol-Derived Transition Metal Complexes: Structure, Stability, and Biological Activity
A set of novel carvacrol Schiff base complexes with Co (II), Ni (II), Cu (II), and Zn (II) viz. CoB, NiB, CuB, and ZnB, respectively, were synthesized and characterized by various analytical techniques like elemental analysis, NMR, MS, UV–vis, TGA, and FT-IR. Additionally, the single crystal structure of Schiff base ligand ScB was studied using single crystal X-ray diffraction method. The ligand structure showed a tetragonal geometry. In terms of their antimicrobial activity, the Schiff base metal complexes improved significantly, with the Cu(II) complex being the most effective antibacterial (20 mm inhibition zone with E. coli) and the Zn(II) complex being the most effective antifungal (19 mm inhibition zone with A. niger) for the series. The Zn(II) complex (GI50 = 16.7 µg/mL) was the most effective of all of the anticancer screening with the A-549 cells. While in antioxidant activity CoB is having the highest % Scavenging activity of 46%. Further, structural and UV–vis spectroscopic analysis were done using DFT and TD-DFT calculations at 6–31G(d,p) and LANL2DZ level of theory. The most likely transitions observed in ligands and complexes are two types of π–π* transitions: one occurs between aromatic rings in the ligand, whereas the other takes place between the azomethine group and carvacrol moiety of the ligand. The characteristic peak observed for Schiff base is at 353.61 nm which corresponds to a π–π* transition. The values are in accordance with the experimental one, i.e., 362 nm. In NiB, a ligand-to-metal charge transfer (LMCT) transition observed at 435.86 nm, whereas in the CoB complex, a metal-to-ligand charge transfer (MLCT) transition is found at 575.87 nm. The ZnB complex does not exhibit either LMCT or MLCT transitions. These transitions wavelengths are also in good agreement with the experimental ones.
期刊介绍:
ChemistrySelect is the latest journal from ChemPubSoc Europe and Wiley-VCH. It offers researchers a quality society-owned journal in which to publish their work in all areas of chemistry. Manuscripts are evaluated by active researchers to ensure they add meaningfully to the scientific literature, and those accepted are processed quickly to ensure rapid online publication.