Design, synthesis, biological activity and density function theory study of pyrazole derivatives containing 1,3,4-thiadiazole moiety

2017 ◽  
Vol 11 (3) ◽  
pp. 379-386 ◽  
Author(s):  
Xiaoming Ding ◽  
Zhiwen Zhai ◽  
Luping Lv ◽  
Zhaohui Sun ◽  
Xinghai Liu
Keyword(s):  
Biological Activity ◽  
Density Function ◽  
Function Theory ◽  
Density Function Theory ◽  
Pyrazole Derivatives ◽  
Design Synthesis

scholarly journals Solvent-free mechanochemical synthesis of Zn(II), Cd(II), and Cu(II) complexes with 1-(4-methoxyphenyl)-4-(2-(1-(pyridin-2-yl)ethylidene)hydrazinyl)-1H-pyrrole-3-carbonitrile

2018 ◽  
Vol 7 (6) ◽  
pp. 515-523 ◽  
Author(s):  
Rania Zaky ◽  
Ahmed Fekri
Keyword(s):  
Biological Activity ◽  
Dna Binding ◽  
Density Function ◽  
Ball Milling ◽  
Mechanochemical Synthesis ◽  
Function Theory ◽  
Computational Study ◽  
Density Function Theory ◽  
Spectroscopic Techniques ◽  
Theory Method

AbstractZn(II), Cd(II), and Cu(II) complexes with 1-(4-methoxyphenyl)-4-(2-(1-(pyridin-2-yl)ethylidene)hydrazinyl)-1H-pyrrole-3-carbonitrile (HP) were produced by using ball milling as a mechanochemical technique. The mode of chelation for the isolated complexes was illustrated by several spectroscopic techniques. Also, a computational study was estimated to prove the geometry of the isolated complexes by applying a density function theory method. In addition, its biological activity (antimicrobial and DNA binding) was evaluated.

Calculation study on complex formation of catechins with β-cyclodextrin using density function theory

2021 ◽  
Author(s):  
Hirohito Ikeda ◽  
Tomonori Ohata ◽  
Miho Yukawa ◽  
Hiroyuki Tsutsumi ◽  
Masao Fujisawa ◽  
...  
Keyword(s):  
Complex Formation ◽  
Density Function ◽  
Function Theory ◽  
Density Function Theory

scholarly journals Synthesis and Characterisation of Copper(II) Complexes with Tridentate NNO Functionalized Ligand: Density Function Theory Study, DNA Binding Mechanism, Optical Properties, and Biological Application

2014 ◽  
Vol 2014 ◽  
pp. 1-13 ◽  
Author(s):  
Madhumita Hazra ◽  
Tanushree Dolai ◽  
Akhil Pandey ◽  
Subrata Kumar Dey ◽  
Animesh Patra
Keyword(s):  
Density Function ◽  
Antimicrobial Agents ◽  
Function Theory ◽  
Free Ligand ◽  
Fluorescence Emission ◽  
Building Blocks ◽  
Density Function Theory ◽  
Calf Thymus Dna ◽  
Spectroscopic Techniques ◽  
Calf Thymus

The photo physical properties of two mononuclear pentacoordinated copper(II) complexes formulated as [Cu(L)(Cl)(H2O)] (1) and [Cu(L)(Br)(H2O)] (2)HL = (1-[(3-methyl-pyridine-2-ylimino)-methyl]-naphthalen-2-ol) were synthesized and characterized by elemental, physicochemical, and spectroscopic methods. The density function theory calculations are used to investigate the electronic structures and the electronic properties of ligand and complex. The interactions of copper(II) complexes towards calf thymus DNA were examined with the help of absorption, viscosity, and fluorescence spectroscopic techniques at pH 7.40. All spectroscopy's result indicates that complexes show good binding activity to calf thymus DNA through groove binding. The optical absorption and fluorescence emission properties of microwires were characterized by fluorescence microscope. From a spectroscopic viewpoint, all compounds strongly emit green light in the solid state. The microscopy investigation suggested that microwires exhibited optical waveguide behaviour which are applicable as fluorescent nanomaterials and can be used as building blocks for miniaturized photonic devices. Antibacterial study reveals that complexes are better antimicrobial agents than free Schiff base due to bacterial cell penetration by chelation. Moreover, the antioxidant study of the ligand and complexes is evaluated by using 1,1-diphenyl-2-picrylhydrazyl (DPPH) free-radical assays, which demonstrate that the complexes are of higher antioxidant activity than free ligand.

Analysis of Ring-Opening Reaction between Bisphenol A and Epichlorohydrin by the Method of Quantum Chemical Calculating

2011 ◽  
Vol 221 ◽  
pp. 180-183 ◽  
Author(s):  
Jian Li ◽  
Xun Zhang Yu ◽  
Kai Zhang
Keyword(s):  
Bisphenol A ◽  
Density Function ◽  
Quantum Chemical ◽  
Ring Opening ◽  
Function Theory ◽  
Dft Method ◽  
Density Function Theory ◽  
Ring Opening Reaction ◽  
Calculation Results ◽  
Opening Process

The ring-opening reaction between bisphenol A and epichlorohydrin was calculated by Gaussian03. The Density Function Theory (DFT) method were employed to study the geometry structures of bisphenol A and epichlorohydrin and the product was obtained on the base of B3LYP/6-31G+ model in this paper. The transitional states (Ts1, Ts2) during the ring-opening process were found by TS method and the energy changing of the system was proved by IRC calculation. Results showed that the energy reduced by 64.37726kJ/mol during the ring-opening process. The product was confirmed to be thermodynamically stable.

exo- and endo-Complexes of Fe(0) with Carbon Allotropic Modifications on the Example of Fullerene С60: a Density Function Theory Study

2021 ◽  
Vol 91 (5) ◽  
pp. 828-834
Author(s):  
K. V. Zaitsev ◽  
A. Yu. Oprunenko ◽  
I. P. Gloriozov ◽  
M. S. Nechaev ◽  
Yu. F. Oprunenko ◽  
...  
Keyword(s):  
Density Function ◽  
Function Theory ◽  
Density Function Theory ◽  
Allotropic Modifications

Silylene Reaction with Acetylene: Elucidating the Mechanism by Theoretical Identification of a New Intermediate

2011 ◽  
Vol 36 (4) ◽  
pp. 323-328
Author(s):  
Yiling Bei ◽  
Qingyang Liu
Keyword(s):  
Kinetic Analysis ◽  
Density Function ◽  
Room Temperature ◽  
Function Theory ◽  
Reaction Pathway ◽  
Dft Method ◽  
Density Function Theory

The reaction of silylene with acetylene was observed by the density function theory (DFT) method at the 6 - 311 g (d,p) level. A new reaction pathway has been identified involving the tetra-conjugated: SiH2CH==CHH2Si:. Thermodynamic and kinetic analysis confirms the reaction to be spontaneous at room temperature. The new intermediate proposed in this work offers a resolution of the conundrum of the silylene/acetylene reaction.

Investigation of the half-metallicity, magnetism and spin transport properties of double half-Heusler alloys Mn2CoCrZ2 (Z=P, As)

2021 ◽  
Author(s):  
Cui Zhou ◽  
Ding Haonan ◽  
Yu Feng
Keyword(s):  
Green’S Function ◽  
Transport Properties ◽  
Density Function ◽  
Green's Function ◽  
Spin Transport ◽  
Function Theory ◽  
Heusler Alloys ◽  
Density Function Theory ◽  
Half Metallicity ◽  
Nonequilibrium Green's Function

A new subfamily of Heusler alloys, i.e. double half-Heusler alloys Mn2CoCrZ2 (Z=P, As), are investigated by employing the density function theory combined with the nonequilibrium Green’s function. The calculations on...

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