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 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.

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.

Gas-phase basicity of cyclic guanidine derivatives - a DFT study

2020 ◽  
Author(s):  
Davor Margetic ◽  
Zoran Glasovac ◽  
Anamarija Bris
Keyword(s):  
Density Functional Theory ◽  
Gas Phase ◽  
Density Functional ◽  
Density Functional Theory Calculations ◽  
Dft Study ◽  
Functional Theory ◽  
Guanidine Derivatives ◽  
Different Types

Density functional theory calculations (B3LYP) were employed in study of gas-phase basicity (GB) of three different types of cyclic guanidines differing in the number of nitrogen atoms incorporated in rings....

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.

Understanding the molecular mechanism of the stereoselective conversion of N-trialkylsilyloxy nitronates into bicyclic isoxazoline derivatives

2021 ◽  
Author(s):  
Agnieszka Kącka-Zych ◽  
Radomir Jasinski
Keyword(s):  
Density Functional Theory ◽  
Molecular Mechanism ◽  
Electron Density ◽  
Density Functional ◽  
Dft Method ◽  
Functional Theory ◽  
Molecular Electron ◽  
Molecular Electron Density Theory

Conversion of N-trialkylsilyloxy nitronates into bicyclic isoxazoline derivatives has been explored using Density Functional Theory (DFT) method within the context of the Molecular Electron Density Theory (MEDT) at the B97XD(PCM)/6-311G(d,p)...

Sign in / Sign up

Export Citation Format

Share Document