Quantum chemical study of the substituent effect on pKa of molecules with conjugated bonds using the PPP method

1988 ◽  
Vol 24 (1) ◽  
pp. 12-18
Author(s):  
Yu. B. Vysotskii
Keyword(s):  
Quantum Chemical ◽  
Substituent Effect ◽  
Quantum Chemical Study ◽  
Chemical Study

Acceptor substituent effect on triphenylamine-based organic dye sensitizers for DSSCs: quantum chemical study

2021 ◽  
Author(s):  
Raman Govindarasu ◽  
Muthugoundar Karuppugoundar Subramanian ◽  
Ammasi Arunkumar ◽  
Shajahan Shanavas ◽  
Ponnusamy Munusamy Anbarasan ◽  
...  
Keyword(s):  
Quantum Chemical ◽  
Substituent Effect ◽  
Quantum Chemical Study ◽  
Chemical Study ◽  
Organic Dye ◽  
Acceptor Substituent

Perturbation theory of substituent effect. Quantum chemical study of the positive bridging effect

1980 ◽  
Vol 45 (7) ◽  
pp. 2054-2062 ◽  
Author(s):  
Robert Ponec
Keyword(s):  
Perturbation Theory ◽  
Quantum Chemical ◽  
Substituent Effect ◽  
Quantum Chemical Study ◽  
Reaction Medium ◽  
Chemical Study ◽  
Hammett Equation ◽  
Solvation Effects ◽  
Chemical Analogue

Mechanism of the so-called positive bridging effect was studied on the basis of an equation which can be viewed as a quantum chemical analogue of the Hammett equation. From this study it follows that the effect is presumably due to solvation effects of the reaction medium.

A quantum chemical study of the acidity of acetylene and 1,2-dihydrobuckminsterfullerene de-rivatives

2018 ◽  
Vol 59 (1) ◽  
pp. 51-53
Author(s):  
M. V. Makarova ◽  
◽  
S. G. Semenov ◽  
R. R. Kostikov ◽  
◽  
...  
Keyword(s):  
Quantum Chemical ◽  
Quantum Chemical Study ◽  
Chemical Study
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