Experimental (X-ray, TGA) and computation (NBO, AIM) studies of Iron(II) complex with thiabendazole and 5-aminoisophthalate
TL;DR: In this article, the authors synthesized the coordination complex: thiabendazole (TBZH) iron 5-aminoisophthalate (AIP), and characterized by the X-ray single crystal diffraction analysis, the result reveals the iron center is six coordinated and formed a slightly distorted octahedron coordinated geometry.
About: This article is published in Journal of Molecular Structure.The article was published on 2021-12-05. It has received 2 citations till now. The article focuses on the topics: Bond order & Natural bond orbital.
Citations
More filters
TL;DR: In this paper , the interaction of transition cations in their divalent states with carboxylic groups of alginate and graphene oxide was studied, and the lowest energy geometries were determined at the B3LYP level of theory through the effective central potential with LanL2DZ bases.
Abstract: The alginate-graphene oxide mixture has been extensively studied due to its capacity to adsorb heavy metals, presenting higher structural and thermal stability than alginate. These properties and adsorption capacity would be related to the presence of functional groups present in the hydrocarbon chain of alginate and graphene oxide, such as carboxylic, hydroxyl, ketone, and epoxy groups; in the present study, the interaction of transition cations in their divalent states Cu 2+ , Co 2+ , Zn 2+ and Mn2 + , which act as bridges when interacting with carboxylic groups of alginate and graphene oxide, was studied. Theoretical calculations based on density functional theory (DFT) were used for this purpose. For this, the lowest energy geometries were determined at the B3LYP level of theory through the effective central potential (ECP) with LanL2DZ bases. The chemical nature of the interactions under study was determined using the natural bond orbitals (NBO) method, topological analysis of the electronic location function (ELF), and the quantum theory of atoms in molecules (QTAIM). The results showed that the interactions between the metals under study with the carboxylic groups of alginate and graphene oxide are of the coordinated type with a high electrostatic component, which varies according to the metal, where the binding strength and stability, according to the degree of electronic delocalization, was as follows; ALG-Cu-GO > ALG-Co-GO > ALG-Mn-GO > ALG-Zn-GO. These results correlate with the available information, concerning the adsorption capacity of the alginate-graphene oxide mixture, for those metallic species. Furthermore, this interaction could influence the type of structural morphology of the alginate-graphene oxide beads.
TL;DR: In this article , the authors reported important characteristic features of the 4-[(4aminophenyl)-(4-imino-3-methylcyclohexa-2,5-dien-1-ylidene) hydrochloride known as fuchsin basic dye (FB), and a docking study was also carried out to investigate the binding affinity between the dye and two selected proteins (3t88 and 1bqb) of Escherichia coli and Staphylococcus aureus, respectively.
Abstract: The current study reported important characteristic features of the 4-[(4-aminophenyl)-(4-imino-3-methylcyclohexa-2,5-dien-1-ylidene)methyl]aniline hydrochloride known as fuchsin basic dye (FB). The thermal decomposition behavior of the dye was scrutinized through thermogravimetric analysis (TG), differential thermal analysis (DTA), and differential scanning calorimetry (DSC). Besides, the acid dissociation constants of FB were evaluated by analyzing its electronic spectra at different pH values. In addition, a docking study was also carried out to investigate the binding affinity between the FB dye and two selected proteins (3t88 and 1bqb) of Escherichia coli and Staphylococcus aureus, respectively. The docked complex of the dye with the target proteins exhibits moderate scoring energy values (−5.2025 and −5.5762 kcal/mol where the receptors are bonded to the dye through H-bonds of lengths that are less than 3.5 Å. The dye was also tested for its antimicrobial activity against two Gram-positive and two Gram-negative bacterial species. The results revealed moderate to good activity against Klebsiella pneumonia, Escherichia coli, and Streptococcus pyogenes species compared to amoxicillin 0.1 % as a reference control.
References
More filters
TL;DR: New features added to the refinement program SHELXL since 2008 are described and explained.
Abstract: The improvements in the crystal structure refinement program SHELXL have been closely coupled with the development and increasing importance of the CIF (Crystallographic Information Framework) format for validating and archiving crystal structures. An important simplification is that now only one file in CIF format (for convenience, referred to simply as `a CIF') containing embedded reflection data and SHELXL instructions is needed for a complete structure archive; the program SHREDCIF can be used to extract the .hkl and .ins files required for further refinement with SHELXL. Recent developments in SHELXL facilitate refinement against neutron diffraction data, the treatment of H atoms, the determination of absolute structure, the input of partial structure factors and the refinement of twinned and disordered structures. SHELXL is available free to academics for the Windows, Linux and Mac OS X operating systems, and is particularly suitable for multiple-core processors.
28,425 citations
TL;DR: OLEX2 seamlessly links all aspects of the structure solution, refinement and publication process and presents them in a single workflow-driven package, with the ultimate goal of producing an application which will be useful to both chemists and crystallographers.
Abstract: New software, OLEX2, has been developed for the determination, visualization and analysis of molecular crystal structures. The software has a portable mouse-driven workflow-oriented and fully comprehensive graphical user interface for structure solution, refinement and report generation, as well as novel tools for structure analysis. OLEX2 seamlessly links all aspects of the structure solution, refinement and publication process and presents them in a single workflow-driven package, with the ultimate goal of producing an application which will be useful to both chemists and crystallographers.
19,990 citations
TL;DR: Five practical examples involving a wide variety of systems and analysis methods are given to illustrate the usefulness of Multiwfn, a multifunctional program for wavefunction analysis.
Abstract: Multiwfn is a multifunctional program for wavefunction analysis. Its main functions are: (1) Calculating and visualizing real space function, such as electrostatic potential and electron localization function at point, in a line, in a plane or in a spatial scope. (2) Population analysis. (3) Bond order analysis. (4) Orbital composition analysis. (5) Plot density-of-states and spectrum. (6) Topology analysis for electron density. Some other useful utilities involved in quantum chemistry studies are also provided. The built-in graph module enables the results of wavefunction analysis to be plotted directly or exported to high-quality graphic file. The program interface is very user-friendly and suitable for both research and teaching purpose. The code of Multiwfn is substantially optimized and parallelized. Its efficiency is demonstrated to be significantly higher than related programs with the same functions. Five practical examples involving a wide variety of systems and analysis methods are given to illustrate the usefulness of Multiwfn. The program is free of charge and open-source. Its precompiled file and source codes are available from http://multiwfn.codeplex.com.
17,273 citations
TL;DR: This work automates routine small-molecule structure determination starting from single-crystal reflection data, the Laue group and a reasonable guess as to which elements might be present.
Abstract: The new computer program SHELXT employs a novel dual-space algorithm to solve the phase problem for single-crystal reflection data expanded to the space group P1. Missing data are taken into account and the resolution extended if necessary. All space groups in the specified Laue group are tested to find which are consistent with the P1 phases. After applying the resulting origin shifts and space-group symmetry, the solutions are subject to further dual-space recycling followed by a peak search and summation of the electron density around each peak. Elements are assigned to give the best fit to the integrated peak densities and if necessary additional elements are considered. An isotropic refinement is followed for non-centrosymmetric space groups by the calculation of a Flack parameter and, if appropriate, inversion of the structure. The structure is assembled to maximize its connectivity and centred optimally in the unit cell. SHELXT has already solved many thousand structures with a high success rate, and is optimized for multiprocessor computers. It is, however, unsuitable for severely disordered and twinned structures because it is based on the assumption that the structure consists of atoms.
17,039 citations
15,091 citations