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 ◽  
2016 ◽  
Vol 6 (37) ◽  
pp. 30824-30834 ◽  
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.

Mechanistic insight into the selective cyclization of arylnitrones to indolines via Rh(iii) catalyst: a theoretical study

RSC Advances ◽  
2016 ◽  
Vol 6 (28) ◽  
pp. 23265-23271 ◽  
Author(s):  
Tao Liu ◽  
Xiao-Wen Zheng ◽  
Ling-Li Han ◽  
Ya-Ping Li ◽  
Shu-Min Han ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Theoretical Study ◽  
Coupling Reaction ◽  
Dft Study ◽  
Reaction Conditions ◽  
Functional Theory ◽  
Mechanistic Insight ◽  
Insight Into

A density functional theory (DFT) study was performed to understand detailed mechanisms for the Rh(iii)-catalyzed coupling reaction of phenylnitrone with diphenylacetylene in different reaction conditions.

scholarly journals EFFECTS OF SUBSTITUENTS ON CH BOND DISSOCIATION ENTHALPIES OF ENT-KAURANE DITERPENOIDS: A DFT STUDY

2018 ◽  
Vol 56 (4A) ◽  
pp. 46
Author(s):  
Hai Ngo Truong Dang ◽  
Chinh Thi NGO ◽  
Quan Minh PHAM ◽  
Long Quoc PHAM ◽  
Quang Duy Dao
Keyword(s):  
Density Functional Theory ◽  
Organic Synthesis ◽  
Density Functional ◽  
Dft Method ◽  
Dft Study ◽  
Antioxidant Compounds ◽  
Functional Theory ◽  
Bond Dissociation ◽  
Insight Into

C-H bond dissociation enthalpies (BDEs) of seven ent-kaurane diterpenoids extracted from Croton tonkinensis Gagnep. have been investigated by using density functional theory (DFT) method. The calculations were performed at the M05-2X/6-31+G(d) level of theory. Additionally, insight into the effects of different substituents including –NH2, –OH, –NO2, –SH, –CN, –Cl, –CONH2, –CH-(CH3)2, –NHCOCH3, –OCOCH3 and –C2H5 on BDE have also been provided. The results showed that the BDE value of ent-16(S)-18-acetoxy-7b-hydroxykaur-15-one compound is lowest, being 83.5 kcal/mol. Among substituents binding at C16 position of this molecule, –NH2 has the most remarkable influence on the BDE (C-H) value. Indeed, the BDE of C16-H significantly decreases from 83.5 to 68.4 kcal/mol when replacing –CH3 group by –NH2 one at the C16 position. The obtained results may provide more information for organic synthesis of ent-kaurane based – novel antioxidant compounds.

scholarly journals Theoretical insight into the antioxidant properties of melatonin and derivatives

2014 ◽  
Vol 12 (39) ◽  
pp. 7820-7827 ◽  
Author(s):  
Jeffrey R. Johns ◽  
James A. Platts
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Antioxidant Properties ◽  
Density Functional Theory Calculations ◽  
Antioxidant Ability ◽  
Functional Theory ◽  
Synthetic Derivatives ◽  
Theoretical Insight ◽  
Insight Into

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.

Insight into C + O(OH) reaction for carbon elimination on different types of CoNi(111) surfaces: a DFT study

RSC Advances ◽  
2015 ◽  
Vol 5 (26) ◽  
pp. 19970-19982 ◽  
Author(s):  
Xiaoqiang Guo ◽  
Hongyan Liu ◽  
Baojun Wang ◽  
Qiang Wang ◽  
Riguang Zhang
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Dft Method ◽  
Dft Study ◽  
Functional Theory ◽  
Bimetallic Alloy ◽  
Different Types ◽  
Insight Into

A density-functional theory (DFT) method has been performed to investigate the reaction of C + O(OH) on three types of bimetallic alloy CoNi(111) surface, and the obtained results are compared with those on the pure Ni(111) surface.

scholarly journals Boron and nitrogen doping in graphene: an experimental and density functional theory (DFT) study

Nano Express ◽  
2020 ◽  
Vol 1 (1) ◽  
pp. 010027
Author(s):  
Cantekin Kaykılarlı ◽  
Deniz Uzunsoy ◽  
Ebru Devrim Şam Parmak ◽  
Mehmet Ferdi Fellah ◽  
Özgen Çolak Çakır
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Nitrogen Doping ◽  
Dft Study ◽  
Functional Theory

Mechanistic understanding of the Cu(i)-catalyzed domino reaction constructing 1-aryl-1,2,3-triazole from electron-rich aryl bromide, alkyne, and sodium azide: a DFT study

2021 ◽  
Author(s):  
Hanlin Gan ◽  
Liang Peng ◽  
Feng Long Gu
Keyword(s):  
Density Functional Theory ◽  
Dft Calculations ◽  
Sodium Azide ◽  
Density Functional ◽  
Dft Study ◽  
Domino Reaction ◽  
Aryl Bromide ◽  
Functional Theory ◽  
Mechanistic Understanding

The mechanism of the Cu(i)-catalyzed domino reaction furnishing 1-aryl-1,2,3-triazole assisted by CuI and 1,8-diazabicyclo[5.4.0]undec-7-ene (DBU) is explored with density functional theory (DFT) calculations.

scholarly journals Study on the interaction between catechin and cholesterol by the density functional theory

2020 ◽  
Vol 18 (1) ◽  
pp. 357-368
Author(s):  
Kaiwen Zheng ◽  
Kai Guo ◽  
Jing Xu ◽  
Wei Liu ◽  
Junlang Chen ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Hydrogen Bond ◽  
Charge Transfer ◽  
Density Functional ◽  
Antioxidant Properties ◽  
Micelle Formation ◽  
Aromatic Rings ◽  
Hydrogen Bond Interaction ◽  
Functional Theory ◽  
The Density Functional Theory

AbstractCatechin – a natural polyphenol substance – has excellent antioxidant properties for the treatment of diseases, especially for cholesterol lowering. Catechin can reduce cholesterol content in micelles by forming insoluble precipitation with cholesterol, thereby reducing the absorption of cholesterol in the intestine. In this study, to better understand the molecular mechanism of catechin and cholesterol, we studied the interaction between typical catechins and cholesterol by the density functional theory. Results show that the adsorption energies between the four catechins and cholesterol are obviously stronger than that of cholesterol themselves, indicating that catechin has an advantage in reducing cholesterol micelle formation. Moreover, it is found that the molecular interactions of the complexes are mainly due to charge transfer of the aromatic rings of the catechins as well as the hydrogen bond interactions. Unlike the intuitive understanding of a complex formed by hydrogen bond interaction, which is positively correlated with the number of hydrogen bonds, the most stable complexes (epicatechin–cholesterol or epigallocatechin–cholesterol) have only one but stronger hydrogen bond, due to charge transfer of the aromatic rings of catechins.

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