protonation energy
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Evaluation of the Protonation Energy of Molecules using Conceptual Density Functional Theoretical Reactivity Descriptors

2017 ◽  
Vol 7 (2) ◽  
Author(s):  
Sandip K. Rajak ◽  
Nazmul Islam ◽  
Dulal C. Ghosh
Keyword(s):  
Density Functional ◽  
Reactivity Descriptors ◽  
Protonation Energy

Paradigms and paradoxes: analysis of the site of protonation of bifunctional organic compounds with the protonation energy/volume computation method

2008 ◽  
Vol 19 (4) ◽  
pp. 609-611 ◽  
Author(s):  
Carol A. Deakyne ◽  
Joel F. Liebman ◽  
Evgeny A. Vlasov ◽  
Yuri E. Zevatsky
Keyword(s):  
Organic Compounds ◽  
Computation Method ◽  
Volume Computation ◽  
Protonation Energy

Basicity of carbonfunctional organosilicon compounds and mechanism of the α effect

1983 ◽  
Vol 48 (6) ◽  
pp. 1602-1607 ◽  
Author(s):  
Robert Ponec ◽  
Jan Kučera ◽  
Václav Chvalovský
Keyword(s):  
Proton Affinity ◽  
Organosilicon Compounds ◽  
Protonation Energy

On the basis of decomposition of the protonation energy resulting from Longuet-Higgins theory of proton affinity, the significant stereospecific effect of silyl substituents that manifests itself in basicity trends in a series of carbonfunctional organosilicon compounds has been analysed.

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