• 已选条件：
  • × SciELO
  • × DFT calculations
 全选  【符合条件的数据共：14条】

1 Nicotine as a Catalyst for Chlorination Promoted by Hypochlorous Acid: Experimental and Theoretical Studies [期刊论文]

来源：Journal of the Brazilian Chemical Society , 2023

作者:Ximenes, Valdecir F.;Pavan, Nathalia M.;Souza, Aguinaldo R. de;等

关键词:hypochlorous acid;nicotine;...

使用许可:CC BY

预览  |  原文链接  |  全文  [ 浏览：0 下载：0  ]    

2 Where’s the Spin? A DFT Study of Mixed-Valence Cyanide-Bridged Ruthenium Polypyridines [期刊论文]

来源：Journal of the Brazilian Chemical Society , 2020

作者:Pieslinger, German E., Cadranel, Alejandro, Baraldo, Luis M.

关键词:DFT calculations;ruthenium polypyridines;...

使用许可:CC BY

预览  |  原文链接  |  全文  [ 浏览：0 下载：0  ]    

3 Experimental and NMR theoretical methodology applied to geometric analysis of the bioactive clerodane trans-dehydrocrotonin [期刊论文]

来源：Journal of the Brazilian Chemical Society , 2014

作者:Breno Almeida Soares;Caio Lima Firme;Maria Aparecida Medeiros Maciel;等

关键词:Croton cajucara;trans-dehydrocrotonin;...

使用许可:CC BY

预览  |  原文链接  |  全文  [ 浏览：0 下载：0  ]    

4 Efficient synthesis of novel pyranoquinoline derivatives from simple acetanilide derivatives: experimental and theoretical study of their physicochemical properties using DFT calculations [期刊论文]

来源：Journal of the Brazilian Chemical Society , 2014

作者:Zohreh Mirjafary;Hamid Saidian;Morteza Sahandi;等

关键词:quinoline;pyranoquinoline;...

使用许可:CC BY

预览  |  原文链接  |  全文  [ 浏览：0 下载：0  ]    

5 Can Green Dimethyl Carbonate Synthesis be More Effective? A Catalyst Recycling Study Benefiting from Experimental Kinetics and DFT Modeling [期刊论文]

来源：Journal of the Brazilian Chemical Society , 2014

作者:Stéphane Chambrey;Mahboubeh Poor Kalhor;Henry Chermette;等

关键词:carbon dioxide;dimethyl carbonate;...

使用许可:CC BY

预览  |  原文链接  |  全文  [ 浏览：0 下载：0  ]    

6 Tautomerism in quinoxalines derived from the 1,4-naphthoquinone nucleus: acid mediated synthesis, X-ray molecular structure of 5-chlorobenzo[f]quinoxalin-6-ol and density functional theory calculations [期刊论文]

来源：Journal of the Brazilian Chemical Society , 2013

作者:Javier A. G. Gomez;Mateus R. Lage;José Walkimar De M. Carneiro;等

关键词:quinoxalines;4-naphthoquinones;...

使用许可:CC BY

预览  |  原文链接  |  全文  [ 浏览：0 下载：0  ]