Theoretical insight into the antioxidant properties of melatonin and derivatives

Density functional theory calculations on melatonin, metabolites and synthetic derivatives thereof, and a range of other biological antioxidant molecules are presented, with a view to understanding the antioxidant ability of these molecules.

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Mechanistic Insight into Construction of Axially Chiral Biaryls via Palladium/Chiral Norbornene Cooperative Catalysis: a DFT-Based Computational Study

Catalysis Science & Technology ◽

10.1039/d1cy01863a ◽

2021 ◽

Author(s):

Xuexiang Ma ◽

Aili Feng ◽

Chengbu Liu ◽

Dongju Zhang

Keyword(s):

Density Functional Theory ◽

Density Functional ◽

Computational Study ◽

Density Functional Theory Calculations ◽

Functional Theory ◽

Cooperative Catalysis ◽

Mechanistic Insight ◽

Aryl Bromides ◽

Axially Chiral ◽

Insight Into

Density functional theory calculations were performed on a prototype of three-component reactions involving aryl iodides, 2,6-substituted aryl bromides, and acrylates to understand the construction of axially chiral biaryls through the...

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Theoretical insight into the photophysical properties of six heteroleptic Ir(iii) phosphorescent complexes bearing ppy-type ligands

Photochemical & Photobiological Sciences ◽

10.1039/c9pp00218a ◽

2019 ◽

Vol 18 (11) ◽

pp. 2766-2772 ◽

Cited By ~ 1

Author(s):

Deming Han ◽

Lihui Zhao ◽

Xuerong Han

Keyword(s):

Density Functional Theory ◽

Density Functional ◽

Photophysical Properties ◽

Time Dependent ◽

Functional Theory ◽

Theoretical Insight ◽

Insight Into ◽

Dependent Density

By using density functional theory and time-dependent density functional theory, the geometrical, electronic and photophysical properties of six complexes with two ppy-type ligands and one acetylacetone anion around the Ir center have been explored.

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Insight into carbon formation from acetic acid decomposition over Pd(100) via density functional theory calculations

Surface Science ◽

10.1016/j.susc.2017.07.002 ◽

2017 ◽

Vol 664 ◽

pp. 226-232 ◽

Cited By ~ 1

Author(s):

Yingzhe Yu ◽

Xuanyu Sun ◽

Minhua Zhang

Keyword(s):

Density Functional Theory ◽

Acetic Acid ◽

Density Functional ◽

Density Functional Theory Calculations ◽

Carbon Formation ◽

Acid Decomposition ◽

Functional Theory ◽

Insight Into

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On the dissolution of lithium sulfate in water: anion photoelectron spectroscopy and density functional theory calculations

Physical Chemistry Chemical Physics ◽

10.1039/c4cp05698a ◽

2015 ◽

Vol 17 (8) ◽

pp. 5624-5631 ◽

Cited By ~ 9

Author(s):

Gang Feng ◽

Gao-Lei Hou ◽

Hong-Guang Xu ◽

Zhen Zeng ◽

Wei-Jun Zheng

Keyword(s):

Density Functional Theory ◽

Dft Calculations ◽

Photoelectron Spectroscopy ◽

Density Functional ◽

Density Functional Theory Calculations ◽

Lithium Sulfate ◽

Functional Theory ◽

Anion Photoelectron Spectroscopy ◽

Insight Into

Microscopic insight into the dissolution of Li2SO4in water was gained using photoelectron spectroscopy combined with DFT calculations.

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Insight into the antioxidant properties of non-phenolic terpenoids contained in essential oils extracted from the buds of Cleistocalyx operculatus: a DFT study

RSC Advances ◽

10.1039/c6ra02683d ◽

2016 ◽

Vol 6 (37) ◽

pp. 30824-30834 ◽

Cited By ~ 17

Author(s):

Thi Chinh Ngo ◽

Duy Quang Dao ◽

Nguyen Minh Thong ◽

Pham Cam Nam

Keyword(s):

Density Functional Theory ◽

Essential Oil ◽

Essential Oils ◽

Computational Methods ◽

Density Functional ◽

Antioxidant Properties ◽

Dft Study ◽

Functional Theory ◽

Cleistocalyx Operculatus ◽

Insight Into

The antioxidant properties of 21 non-phenolic terpenoids contained in essential oil extracted from the buds of Cleistocalyx operculatus have been investigated using density functional theory (DFT)-based computational methods.

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A Density Functional Theory Investigation of the Reaction of Water with Ce2O-

10.26434/chemrxiv.13041710.v3 ◽

2021 ◽

Author(s):

Hassan Harb ◽

Hrant Hratchian

Keyword(s):

Density Functional Theory ◽

Density Functional ◽

Density Functional Theory Calculations ◽

Hydrogen Formation ◽

Functional Theory ◽

Insight Into

Cerium suboxide clusters are a recent catalyst class that has received interest for the generation of H2 from water. Using density functional theory calculations, this work examines the reaction of Ce2O– clusters with H2O. It is shown that the reaction can proceed along both doublet and quartet pathways. In both cases, hydrogen formation is facilitated by intermediate structures featuring bridging hydride and hydroxide ligands. Interestingly, it is shown that metal d electrons facilitate the reduction of water. This work provides new understanding of this reaction and provides new insight into the reactivity of small lanthanide-based clusters with water.

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Insight into the Crystalline Structure of ThF4 with the Combined Use of Neutron Diffraction, 19F Magic-Angle Spinning-NMR, and Density Functional Theory Calculations

Inorganic Chemistry ◽

10.1021/acs.inorgchem.8b02683 ◽

2018 ◽

Vol 57 (24) ◽

pp. 15350-15360 ◽

Cited By ~ 2

Author(s):

Laura Martel ◽

Elisa Capelli ◽

Monique Body ◽

Marco Klipfel ◽

Ondrej Beneš ◽

...

Keyword(s):

Density Functional Theory ◽

Neutron Diffraction ◽

Density Functional ◽

Density Functional Theory Calculations ◽

Magic Angle Spinning ◽

Magic Angle ◽

Functional Theory ◽

Combined Use ◽

Angle Spinning ◽

Insight Into

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DFT insight into axial ligand effects on electronic structure and mechanistic reactivity of oxoiron(iv) porphyrin

Physical Chemistry Chemical Physics ◽

10.1039/d0cp01867h ◽

2020 ◽

Vol 22 (21) ◽

pp. 12173-12179

Author(s):

Zhifeng Ma ◽

Naoki Nakatani ◽

Hiroshi Fujii ◽

Masahiko Hada

Keyword(s):

Density Functional Theory ◽

Electronic Structure ◽

Density Functional ◽

Density Functional Theory Calculations ◽

Axial Ligand ◽

Functional Theory ◽

Ligand Effects ◽

Insight Into

The nature of axial ligand effects is revealed by density functional theory calculations, the ability of axial ligand bound to iron is strong, and the reaction is more reactive.

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