Effect of Substituents on Activation Parameters in Aliphatic SN2 Reactions. A DFT Study

2006 ◽  
Vol 71 (9) ◽  
pp. 3409-3416 ◽  
Author(s):  
Ferenc Ruff ◽  
Ödön Farkas
Keyword(s):  
Activation Parameters ◽  
Dft Study ◽  
Effect Of Substituents ◽  
Sn2 Reactions

DFT study of effect of substituents on second-order NLO response of novel BODIPY dyes

2021 ◽  
Vol 140 (5) ◽  
Author(s):  
Huimin Kang ◽  
Jinting Ye ◽  
Hongqiang Wang ◽  
Yuan Zhang ◽  
Yongqing Qiu
Keyword(s):  
Second Order ◽  
Dft Study ◽  
Effect Of Substituents ◽  
Nlo Response

Chiral Brønsted acid-catalyzed hydrophosphonylation of imines—DFT study on the effect of substituents of phosphoric acid

Tetrahedron ◽  
2009 ◽  
Vol 65 (26) ◽  
pp. 4950-4956 ◽  
Author(s):  
Takahiko Akiyama ◽  
Hisashi Morita ◽  
Prabhakar Bachu ◽  
Keiji Mori ◽  
Masahiro Yamanaka ◽  
...  
Keyword(s):  
Phosphoric Acid ◽  
Dft Study ◽  
Bronsted Acid ◽  
Brønsted Acid ◽  
Effect Of Substituents ◽  
Brönsted Acid ◽  
Acid Catalyzed ◽  
Chiral Bronsted Acid

Effect of substituents on 3(S)-amino-1-hydroxy-3,4-dihydroquinolin-2(1H)-one: a DFT study

2019 ◽  
Vol 138 (1) ◽  
Author(s):  
Jerónimo Lira ◽  
Diego Valencia ◽  
Haruna Barazorda ◽  
Jaime Cárdenas-Garcia ◽  
Badhin Gómez
Keyword(s):  
Dft Study ◽  
Effect Of Substituents

Gas-phase non-identity SN2 reactions at neutral nitrogen: a hybrid DFT study

2003 ◽  
Vol 229 (3) ◽  
pp. 199-208 ◽  
Author(s):  
Jing Yang ◽  
Yi Ren ◽  
Hua-jie Zhu ◽  
San-Yan Chu
Keyword(s):  
Gas Phase ◽  
Dft Study ◽  
Sn2 Reactions

Revisiting the Methyl Iodide Oxidative Addition to Rhodium Complexes:  A DFT Study of the Activation Parameters

2005 ◽  
Vol 24 (23) ◽  
pp. 5718-5723 ◽  
Author(s):  
Marta Feliz ◽  
Zoraida Freixa ◽  
Piet W. N. M. van Leeuwen ◽  
Carles Bo
Keyword(s):  
Methyl Iodide ◽  
Oxidative Addition ◽  
Activation Parameters ◽  
Dft Study ◽  
Rhodium Complexes

Hybrid DFT study on the gas-phase SN2 reactions at neutral oxygen

2003 ◽  
Vol 225 (2) ◽  
pp. 167-176 ◽  
Author(s):  
Yi Ren ◽  
Joel L. Wolk ◽  
Shmaryahu Hoz
Keyword(s):  
Gas Phase ◽  
Dft Study ◽  
Sn2 Reactions
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