Determination of a Solvent Hydrogen-Bond Acidity Scale by Means of the Solvatochromism of Pyridinium-N-phenolate Betaine Dye 30 and PCM-TD-DFT Calculations

2014 ◽  
Vol 118 (17) ◽  
pp. 4605-4614 ◽  
Author(s):  
José P. Cerón-Carrasco ◽  
Denis Jacquemin ◽  
Christian Laurence ◽  
Aurélien Planchat ◽  
Christian Reichardt ◽  
...  
Keyword(s):  
Hydrogen Bond ◽  
Dft Calculations ◽  
Td Dft ◽  
Hydrogen Bond Acidity ◽  
Acidity Scale

Synthesis and chiral discrimination of cyclic aromatic amides and the determination of their absolute configuration by TD-DFT calculations

2009 ◽  
Vol 20 (22) ◽  
pp. 2646-2650 ◽  
Author(s):  
Kosuke Katagiri ◽  
Takashi Ikeda ◽  
Atsuya Muranaka ◽  
Masanobu Uchiyama ◽  
Masahide Tominaga ◽  
...  
Keyword(s):  
Dft Calculations ◽  
Absolute Configuration ◽  
Chiral Discrimination ◽  
Td Dft

scholarly journals Alternative probe for the determination of the hydrogen-bond acidity of ionic liquids and their aqueous solutions

2017 ◽  
Vol 19 (18) ◽  
pp. 11011-11016 ◽  
Author(s):  
Pedro P. Madeira ◽  
Helena Passos ◽  
Joana Gomes ◽  
João A. P. Coutinho ◽  
Mara G. Freire
Keyword(s):  
Hydrogen Bond ◽  
Ionic Liquids ◽  
Aqueous Solutions ◽  
Chemical Shifts ◽  
Nmr Chemical Shifts ◽  
Hydrogen Bond Acidity ◽  
C Nmr

The alternative probe pyridine-N-oxide allows the determination of the hydrogen-bond acidity of both neat ionic liquids and their aqueous solutions based on 13C NMR chemical shifts.

NMR Method for the Determination of Solute Hydrogen Bond Acidity

2006 ◽  
Vol 71 (9) ◽  
pp. 3389-3394 ◽  
Author(s):  
Michael H. Abraham ◽  
Raymond J. Abraham ◽  
Jonathan Byrne ◽  
Lee Griffiths
Keyword(s):  
Hydrogen Bond ◽  
Nmr Method ◽  
Hydrogen Bond Acidity

Ferrocene amphiphilic D–π–A dyes: synthesis, redox behavior and determination of band gaps

2018 ◽  
Vol 42 (8) ◽  
pp. 6101-6113 ◽  
Author(s):  
B. López-Mayorga ◽  
C. I. Sandoval-Chávez ◽  
P. Carreón-Castro ◽  
V. M. Ugalde-Saldívar ◽  
F. Cortés-Guzmán ◽  
...  
Keyword(s):  
Dft Calculations ◽  
Band Gap ◽  
Band Gaps ◽  
Redox Behavior ◽  
Td Dft

We reported the synthesis, optical and redox behavior of six ferrocenyl D–π–A dyes. Optical and electrochemical band gaps were determined and corroborated by TD-DFT calculations. Compounds4exhibit the smallest band gap of this series.

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