scholarly journals Spin‐inversion mechanisms in O 2 binding to a model heme complex revisited by density function theory calculations

2020 ◽  
Vol 41 (11) ◽  
pp. 1130-1138 ◽  
Author(s):  
Kohei Saito ◽  
Yuya Watabe ◽  
Takashi Fujihara ◽  
Toshiyuki Takayanagi ◽  
Jun‐ya Hasegawa
Keyword(s):  
Density Function ◽  
Function Theory ◽  
Density Function Theory ◽  
Spin Inversion

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...

scholarly journals Understanding the crystal structure-dependent electrochemical capacitance of spinel and rock-salt Ni–Co oxides via density function theory calculations

RSC Advances ◽  
2020 ◽  
Vol 10 (59) ◽  
pp. 35611-35618
Author(s):  
Xuan Sun ◽  
Jinfeng Sun ◽  
Lingzhi Guo ◽  
Linrui Hou ◽  
Changzhou Yuan
Keyword(s):  
Crystal Structure ◽  
Density Function ◽  
Rock Salt ◽  
Experimental Evaluation ◽  
Function Theory ◽  
Density Function Theory ◽  
Electrochemical Capacitance

The crystal structure dependent pseudocapacitance of binary spinel and rock-salt Ni–Co oxides is unveiled via the density function theory calculations, along with experimental evaluation.

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