Antimicrobial activities of two 1‐D, 2‐D, and 3‐D mononuclear Mn (II) and dinuclear Bi (III) complexes: X‐ray structures, spectroscopic, electrostatic potential, Hirshfeld surface analysis, and time‐dependent/density functional theory studies

Chai, Yong‐Mei; Li, Cheng‐Guo; Zhang, Xiao‐Fang; Chai, Lan‐Qin

doi:10.1002/aoc.6682

Cited by 19 publications

(1 citation statement)

References 102 publications

(61 reference statements)

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“…In polar aprotic solvents CAN, DMF, and DMSO, complexes 1 and 2 showed significant redshifts in DMF and DMSO relative to the CAN with the lowest polarity, which was caused by the charge transfer in the emitting state. [48] Both complexes displayed blueshifts in DCM, TCM, and EA compared with CAN. Bi(III) ion in complexes was a comparatively hard cation, which can coordinate with the oxygen atoms in DMF and DMSO.…”

Section: Fluorescence Spectramentioning

confidence: 98%

Two mono‐ and dinuclear Bi(III) complexes combined with crystallographic, spectroscopic, and antibacterial activities, MEP/HSA, and TD/DFT calculations

Chai

Zhang

2022

Applied Organom Chemis

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Two mono‐ and dinuclear Bi(III) complexes, [Bi(L)2(NO3)2]·NO3 (1) and [Bi2(L)2Cl8] (2) (L = (2‐(2‐pyridyl)‐4‐methyl‐1,2‐dihydroquinazoline‐N3‐oxide), were obtained via complexation of L with Bi(III) nitrate pentahydrate and Bi(III) chloride. L and both complexes were characterized by elemental analyses and spectroscopic methods including FT‐IR, UV–Vis, and fluorescence spectroscopy. Specifically, it clearly manifested that both complexes had good fluorescence emission and showed different fluorescence behaviors in diverse solvents. Both Bi(III) complexes were further determined by X‐ray crystallography, and it was found that the ratio of ligand to metal was 2:1 in 1, whereas 2 was 1:1. Their coordination geometric configurations were significantly different, such as octa‐coordinated complex 1 formed an infinite 1‐D chain‐like, funnel‐shaped 2‐D network, and ladder‐like 3‐D supramolecular framework, whereas hexa‐coordinated complex 2 with a binuclear structure exhibited two slightly distorted octahedral geometric structures; meanwhile, symmetric units came into being an infinite 2‐D layer even and meter‐shaped 3‐D supramolecular skeleton. The optimal geometries, frontier molecular orbital energies, and molecular electrostatic potential diagrams of both complexes were calculated using DFT/B3LYP. The electronic distribution of HOMO‐LUMO rationalized the results of UV–Vis spectra with the help of TD‐DFT calculations. Furthermore, all samples demonstrated excellent antibacterial activities against Escherichia coli and Staphylococcus aureus. In addition, non‐covalent interactions of complexes and their contributions were quantified with Hirshfeld surfaces using CrystalExplorer17 program.

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Section: Fluorescence Spectramentioning

confidence: 98%

Two mono‐ and dinuclear Bi(III) complexes combined with crystallographic, spectroscopic, and antibacterial activities, MEP/HSA, and TD/DFT calculations

Chai

Zhang

2022

Applied Organom Chemis

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Synthesis, spectroscopic studies, and single‐crystal structures of two 3‐D supramolecular zinc(II) and nickel(II) complexes containing thiazole ring: Antimicrobial assays, time‐dependent density functional theory calculations, and Hirshfeld surface analysis

Chai

2022

Applied Organom Chemis

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Two novel complexes [Zn(L)2·(NO3)2] (1) and [Ni(L)2·2H2O]·2CH3OH·(NO3)2 (2) (L = 2‐(2‐thiazolyl)‐4‐methyl‐1,2‐dihydroquinazoline‐N3‐oxide) were synthesized successfully and characterized by elemental analysis, as well as various spectroscopic techniques. Specifically, the photoluminescence behavior of complex 1 was explored in different solvents. The structural characterization of both complexes has been determined single‐crystal X‐ray diffraction. It revealed that the metals in 1 and 2 are chelated by two L ligands in centro‐symmetrically fashion and the complexes are counterbalanced by nitrate ions which act as coordinating species in 1, while two water molecules complete the Ni coordination sphere in 2. In the crystal structures, the adjacent molecules of complex 1 disclosed a ladder‐like 2‐D network and 3‐D supramolecular self‐assembly. Simultaneously, an infinite 1‐D chain, 2‐D layered skeleton, and even meter‐shaped 3‐D network of 2 was governed by molecular interactions (H–bonds, C–H⋯π). Most strikingly, the research of antibacterial activity proved that two complexes had good activity against two standard bacteria strains. To ascertain deeply the optimum geometric configurations and detect the frontier molecular orbital energy gaps, density functional theory (DFT) calculations were also investigated. Additionally, analyses of Hirshfeld surfaces (HS) and electrostatic potential (ESP) were also performed to quantify the presence of diverse noncovalent interactions.

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The s‐p Nonhybrid Nature Causes Adaptive Superatomic States of Bismuth Clusters

Geng

et al. 2023

Chemistry A European J

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We report a joint experimental and theoretical study on the stability and reactivity of Bi n + (n = 5-33) clusters. The alternating odd-even effect on the reaction rates of Bi n + clusters with NO is observed, and Bi 7 + finds the most inertness. First-principles calculation results reveal that the lowest energy structures of Bi 6-9+ exhibit quasi-spherical geometry pertaining to the jellium shell model; however, the Bi n + (n � 10) clusters adopt assembly structures. The prominent stability of Bi 7+ is associated with its highly symmetric structure and superatomic states with a magic number of 34e closed shell. For the first time, we demonstrate that the unique s-p nonhybrid feature in bismuth rationalizes the stability of Bi 6-9+ clusters within the jellium model, by filling the 6s electrons into the superatomic orbitals (forming "sband"). Interestingly, the stability of 18e "s-band" coincides with the compact structure for Bi n + at n � 9 but assembly structures for n � 10, showing an accommodation of the s electrons to the geometric structure. The atomic p-orbitals also allow to form superatomic orbitals at higher energy levels, contributing to the preferable structures of tridentate binding units. We illustrate the s-p nonhybrid nature accommodates the structure and superatomic states of bismuth clusters.

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Antimicrobial activities of two 1‐D, 2‐D, and 3‐D mononuclear Mn (II) and dinuclear Bi (III) complexes: X‐ray structures, spectroscopic, electrostatic potential, Hirshfeld surface analysis, and time‐dependent/density functional theory studies

Cited by 19 publications

References 102 publications

Two mono‐ and dinuclear Bi(III) complexes combined with crystallographic, spectroscopic, and antibacterial activities, MEP/HSA, and TD/DFT calculations

Two mono‐ and dinuclear Bi(III) complexes combined with crystallographic, spectroscopic, and antibacterial activities, MEP/HSA, and TD/DFT calculations

Synthesis, spectroscopic studies, and single‐crystal structures of two 3‐D supramolecular zinc(II) and nickel(II) complexes containing thiazole ring: Antimicrobial assays, time‐dependent density functional theory calculations, and Hirshfeld surface analysis

The s‐p Nonhybrid Nature Causes Adaptive Superatomic States of Bismuth Clusters

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