Density functional theory and experimental studies of caffeic acid adsorption on zinc oxide and titanium dioxide nanoparticles

RSC Advances ◽  
2015 ◽  
Vol 5 (129) ◽  
pp. 106877-106885 ◽  
Author(s):  
Tianshi Zhang ◽  
Patrick Wojtal ◽  
Oleg Rubel ◽  
Igor Zhitomirsky
Keyword(s):  
Density Functional Theory ◽  
Zinc Oxide ◽  
Titanium Dioxide ◽  
Amino Acid ◽  
Caffeic Acid ◽  
Density Functional ◽  
Titanium Dioxide Nanoparticles ◽  
Experimental Studies ◽  
Adsorption Properties ◽  
Functional Theory

The outstanding adsorption properties of proteins, containing catecholic amino acid, 1,3,4-dihydroxyphenylalanine, and recent advances in nanoparticle functionalization using catecholates have generated interest in catecholate adsorption.

scholarly journals Effect of Substituted Mn on Electronic Characteristics of Indium Oxide and Zinc Oxide via Density Functional Theory Studying

2017 ◽  
Vol 10 (13) ◽  
pp. 1-6 ◽  
Author(s):  
Fatemeh Amiri ◽  
Fatemeh Foroutan ◽  
Mir Masumeh Amiri ◽  
Hossein Asghar Rahnamaye Aliabad ◽  
◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Zinc Oxide ◽  
Indium Oxide ◽  
Density Functional ◽  
Functional Theory

scholarly journals Taguchi-Assisted Optimization Technique and Density Functional Theory for Green Synthesis of a Novel Cu-MOF Derived From Caffeic Acid and Its Anticancerious Activities

2021 ◽  
Vol 9 ◽  
Author(s):  
Malihe Zeraati ◽  
Ali Mohammadi ◽  
Somayeh Vafaei ◽  
Narendra Pal Singh Chauhan ◽  
Ghasem Sargazi
Keyword(s):  
Density Functional Theory ◽  
Caffeic Acid ◽  
Density Functional ◽  
Energy Levels ◽  
Optimization Technique ◽  
Nitrogen Adsorption ◽  
High Porosity ◽  
Anticancer Activities ◽  
Functional Theory ◽  
Sem Analyses

In this paper, we have reported an innovative greener method for developing copper-metal organic frameworks (Cu-MOFs) using caffeic acid (CA) as a linker extracted from Satureja hortensis using ultrasonic bath. The density functional theory is used to discuss the Cu-MOF-binding reaction mechanism. In order to achieve a discrepancy between the energy levels of the interactive precursor orbitals, the molecules have been optimized using the B3LYP/6–31G method. The Taguchi method was used to optimize the key parameters for the synthesis of Cu-MOF. FT-IR, XRD, nitrogen adsorption, and SEM analyses are used to characterize it. The adsorption/desorption and SEM analyses suggested that Cu-MOF has a larger surface area of 284.94 m2/g with high porosity. Cu-MOF has shown anticancer activities against the human breast cancer (MDA-MB-468) cell lines, and it could be a potent candidate for clinical applications.

Computational studies on the interactions of glycine amino acid with graphene, h-BN and h-SiC monolayers

2017 ◽  
Vol 19 (3) ◽  
pp. 1896-1908 ◽  
Author(s):  
H. Tavassoli Larijani ◽  
M. Jahanshahi ◽  
M. Darvish Ganji ◽  
M. H. Kiani
Keyword(s):  
Density Functional Theory ◽  
Silicon Carbide ◽  
Amino Acid ◽  
Boron Nitride ◽  
Dft Calculations ◽  
Density Functional ◽  
Computational Studies ◽  
Functional Theory ◽  
Zwitterionic Form ◽  
Hexagonal Sheets

In the present work, the adsorption of glycine amino acid and its zwitterionic form onto three different hexagonal sheets, namely graphene, boron-nitride (h-BN) and silicon carbide (h-SiC), has been investigated within the framework of density functional theory (DFT) calculations.

Experimental and density functional theory investigation of Pt-loaded titanium dioxide/molybdenum disulfide nanohybrid for SO2 gas sensing

2019 ◽  
Vol 43 (12) ◽  
pp. 4900-4907 ◽  
Author(s):  
Dongzhi Zhang ◽  
Maosong Pang ◽  
Junfeng Wu ◽  
Yuhua Cao
Keyword(s):  
Density Functional Theory ◽  
Titanium Dioxide ◽  
Molybdenum Disulfide ◽  
Self Assembly ◽  
High Performance ◽  
Density Functional ◽  
Gas Sensing ◽  
Layer By Layer ◽  
Functional Theory ◽  
So2 Gas

A high-performance sulfur dioxide sensor based on a platinum-loaded titanium dioxide/molybdenum disulfide ternary nanocomposite is synthesized via layer-by-layer self-assembly.

scholarly journals Influence of Varying Functionalization on the Peroxidase Activity of Nickel(II)–Pyridine Macrocycle Catalysts: Mechanistic Insights from Density Functional Theory

Computation ◽  
2020 ◽  
Vol 8 (2) ◽  
pp. 52
Author(s):  
Jerwin Jay E. Taping ◽  
Junie B. Billones ◽  
Voltaire G. Organo
Keyword(s):  
Density Functional Theory ◽  
Proton Transfer ◽  
Density Functional ◽  
Experimental Studies ◽  
Density Functional Theory Calculations ◽  
Catalytic Performance ◽  
Stoichiometric Ratio ◽  
Functional Theory ◽  
Pendant Arm ◽  
Spin Singlet

Nickel(II) complexes of mono-functionalized pyridine-tetraazamacrocycles (PyMACs) are a new class of catalysts that possess promising activity similar to biological peroxidases. Experimental studies with ABTS (2,2′-azino-bis(3-ethylbenzothiazoline-6-sulfonic acid), substrate) and H2O2 (oxidant) proposed that hydrogen-bonding and proton-transfer reactions facilitated by their pendant arm were responsible for their catalytic activity. In this work, density functional theory calculations were performed to unravel the influence of pendant arm functionalization on the catalytic performance of Ni(II)–PyMACs. Generated frontier orbitals suggested that Ni(II)–PyMACs activate H2O2 by satisfying two requirements: (1) the deprotonation of H2O2 to form the highly nucleophilic HOO−, and (2) the generation of low-spin, singlet state Ni(II)–PyMACs to allow the binding of HOO−. COSMO solvation-based energies revealed that the O–O Ni(II)–hydroperoxo bond, regardless of pendant arm type, ruptures favorably via heterolysis to produce high-spin (S = 1) [(L)Ni3+–O·]2+ and HO−. Aqueous solvation was found crucial in the stabilization of charged species, thereby favoring the heterolytic process over homolytic. The redox reaction of [(L)Ni3+–O·]2+ with ABTS obeyed a 1:2 stoichiometric ratio, followed by proton transfer to produce the final intermediate. The regeneration of Ni(II)–PyMACs at the final step involved the liberation of HO−, which was highly favorable when protons were readily available or when the pKa of the pendant arm was low.

A Density Functional Theory Study of Coniferyl Alcohol Intermonomeric Cross Linkages in Lignin - Three-Dimensional Structures, Stabilities and the Thermodynamic Control Hypothesis

Holzforschung ◽  
2003 ◽  
Vol 57 (2) ◽  
pp. 150-164 ◽  
Author(s):  
B. Durbeej ◽  
L.A. Eriksson
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Experimental Studies ◽  
Three Dimensional ◽  
Structural Features ◽  
Density Functional Theory Study ◽  
Thermodynamic Control ◽  
Functional Theory ◽  
Quantitative Correlation ◽  
Control Hypothesis

Summary Density functional theory methods are utilized to investigate structural features and stabilities of the most common lignin dimerization products. It is found that intra-molecular hydrogen bonding acts as a stabilizing force in the lowest-energy conformer(s) of several different dimeric lignin structures. Furthermore, the calculations show that the hypothesis of thermodynamic control of monolignol dimerization accounts for some of the results obtained in experimental studies aimed at determining the ratios of intermonomeric linkages. A quantitative correlation between experimentally observed ratios and calculated relative energies cannot, however, be pointed out.

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