scholarly journals Effect of Substituents on the P−H Bond Dissociation Enthalpies of Phenylphosphines and Proton Affinities of Phenylphosphine Anions:  A DFT Study

2004 ◽  
Vol 108 (51) ◽  
pp. 11362-11368 ◽  
Author(s):  
Pham-Cam Nam ◽  
Minh Tho Nguyen ◽  
Asit K. Chandra
Keyword(s):  
Dft Study ◽  
Proton Affinities ◽  
Effect Of Substituents ◽  
Bond Dissociation

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

scholarly journals A DFT study of structure and electrochemical properties of diiron-hydrogenase models with benzenedithiolato and benzenediselenato ligands

2020 ◽  
Vol 44 (3) ◽  
pp. 932-941 ◽  
Author(s):  
Mihajlo Etinski ◽  
Ivana M. Stanković ◽  
Rakesh C. Puthenkalathil ◽  
Bernd Ensing
Keyword(s):  
Electrochemical Properties ◽  
Dft Study ◽  
Chalcogen Atom ◽  
Proton Affinities

The chalcogen atom substitution in the Fe2(bdt)(CO)6 complex results in higher and lower proton affinities of iron and chalcogen atoms, respectively.

scholarly journals The C-H Bond Dissociation Enthalpies and Estimation of the Kinetics of Hydrogen Abstraction by OH radical for Fluorinated Formates: A DFT Study

2001 ◽  
Vol 2 ◽  
pp. 45-51 ◽  
Author(s):  
Shingo Urata ◽  
Tadafumi Uchimaru ◽  
Asit K. Chandra ◽  
Akira Takada ◽  
Akira Sekiya
Keyword(s):  
Hydrogen Abstraction ◽  
Dft Study ◽  
Oh Radical ◽  
Bond Dissociation ◽  
Kinetics Of

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
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