DFT, CBS-Q, W1BD and G4MP2 calculation of the proton and electron affinities, gas phase basicities and ionization energies of saturated and unsaturated carboxylic acids (C1 -C4 )

2013 ◽  
Vol 113 (12) ◽  
pp. 1717-1721 ◽  
Author(s):  
Younes Valadbeigi ◽  
Hossein Farrokhpour
Keyword(s):  
Gas Phase ◽  
Carboxylic Acids ◽  
Electron Affinities ◽  
Ionization Energies ◽  
Unsaturated Carboxylic Acids ◽  
Gas Phase Basicities

Theoretical prediction of proton and electron affinities, gas phase basicities, and ionization energies of sulfinamides

2019 ◽  
Vol 31 (1) ◽  
pp. 411-421
Author(s):  
Masoumeh Ghahremani ◽  
Hamed Bahrami ◽  
Hamed Douroudgari ◽  
Morteza Vahedpour
Keyword(s):  
Theoretical Prediction ◽  
Gas Phase ◽  
Electron Affinities ◽  
Ionization Energies ◽  
Gas Phase Basicities

Perturbation theory of substituent effect. Importance of the field effect in transmission of the substituent effect

1980 ◽  
Vol 45 (6) ◽  
pp. 1655-1661 ◽  
Author(s):  
Robert Ponec
Keyword(s):  
Perturbation Theory ◽  
Carboxylic Acids ◽  
Quantum Chemical ◽  
Substituent Effect ◽  
Field Effect ◽  
Adequate Description ◽  
Meta Position ◽  
Unsaturated Carboxylic Acids

Various quantum chemical approaches to the problem of transmission of the substituent effect were compared. It was shown that inclusion of the electronic repulsion (field effect) was necessary to give a true picture of differences in ρ constants for reactions of the cis and trans isomers of substituted unsaturated carboxylic acids; the same holds for an adequate description of transmission of the substituent effect from the meta position on a given skeleton.

scholarly journals Crystal Phase Effects on the Gas‐Phase Ketonization of Small Carboxylic Acids over TiO 2 Catalysts

ChemSusChem ◽  
2021 ◽  
Author(s):  
Egor V. Fufachev ◽  
Bert M. Weckhuysen ◽  
Pieter C. A. Bruijnincx
Keyword(s):  
Gas Phase ◽  
Carboxylic Acids ◽  
Crystal Phase
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