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.

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 estimation of the Hammet ρ constants

1980 ◽  
Vol 45 (6) ◽  
pp. 1646-1654 ◽  
Author(s):  
Robert Ponec
Keyword(s):  
Perturbation Theory ◽  
Simple Model ◽  
Quantum Chemical ◽  
Substituent Effect ◽  
Reaction Constant ◽  
Chemical Analogue

Based upon a simple model describing the substituent effect only by a change in the Coulombic integral Δαμ, a relation is derived which can be viewed as a quantum chemical analogue of the Hammet equation. This relation and knowledge of the reaction constant ρ for a reaction on a skeleton chosen as a standard make it possible to predict theoretically the magnitude of the ρ constant for this reaction on an arbitrary conjugated skeleton provided that for the latter the Hammet equation holds.

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
Sign in / Sign up

Export Citation Format

Share Document