DFT study on ruthenium-catalyzed decarbonylative annulation of an alkyne with six-membered hydroxychromone via C−H/C−C activation

2022 ◽  
Author(s):  
Hong-Jing Long ◽  
Lei Zhang ◽  
Bing Lian ◽  
De-Cai Fang
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Dft Study ◽  
Density Functional Theory Study ◽  
Functional Theory ◽  
Catalytic Cycles

We report a density functional theory study on ruthenium-catalyzed decarbonylative annulation of an alkyne with six-membered hydroxychromone via C−H/C−C Activation. The plausible catalytic cycles involve O−H deprotonation, C−H activation, alkyne...

Density functional theory study of the substituent effect on the structure, conformation and vibrational spectra in halosubstituted anilines

RSC Advances ◽  
2016 ◽  
Vol 6 (72) ◽  
pp. 67794-67804 ◽  
Author(s):  
Kabiru Haruna ◽  
Asem A. Alenaizan ◽  
Abdulaziz A. Al-Saadi
Keyword(s):  
Density Functional Theory ◽  
Vibrational Spectra ◽  
Substituent Effect ◽  
Density Functional ◽  
Spectroscopic Properties ◽  
Dft Study ◽  
Density Functional Theory Study ◽  
Functional Theory ◽  
Complete Set

A comparative density functional theory (DFT) study exploring the structural and spectroscopic properties of the complete set of halosubstituted anilines with the halogens being F, Cl and Br was carried out.

How does an amalgamated Ni cathode affect carbon nanotube growth? A density functional theory study

RSC Advances ◽  
2016 ◽  
Vol 6 (32) ◽  
pp. 27191-27196 ◽  
Author(s):  
Gangotri Dey ◽  
Jiawen Ren ◽  
Tarek El-Ghazawi ◽  
Stuart Licht
Keyword(s):  
Density Functional Theory ◽  
Carbon Nanotube ◽  
Density Functional ◽  
Dft Study ◽  
Density Functional Theory Study ◽  
Functional Theory ◽  
Carbon Nanotube Growth ◽  
Nanotube Growth

This is a Density Functional Theory (DFT) study on the influence of an alloying mixture of Ni–Zn catalysts on carbon nanotube, CNT, growth.

Structural, electronic and elastic properties of FeBO3(B = Ti, Sn, Si, Zr) ilmenite: a density functional theory study

RSC Advances ◽  
2014 ◽  
Vol 4 (104) ◽  
pp. 59839-59846 ◽  
Author(s):  
R. A. P. Ribeiro ◽  
S. R. de Lázaro
Keyword(s):  
Density Functional Theory ◽  
Elastic Properties ◽  
Density Functional ◽  
Dft Study ◽  
Density Functional Theory Study ◽  
Functional Theory ◽  
Ilmenite Structure

A DFT study to investigate the effects of B-cation replacement on the ilmenite structure structural, electronic and elastic properties is reported.

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
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