A Frontier Molecular Orbital Theory Approach to Understanding the Mayr Equation and to Quantifying Nucleophilicity and Electrophilicity by Using HOMO and LUMO Energies

2012 ◽  
Vol 1 (4) ◽  
pp. 336-345 ◽  
Author(s):  
Lian-Gang Zhuo ◽  
Wei Liao ◽  
Zhi-Xiang Yu
Keyword(s):  
Molecular Orbital ◽  
Frontier Molecular Orbital ◽  
Theory Approach ◽  
Molecular Orbital Theory ◽  
Orbital Theory ◽  
Homo And Lumo

A proposal for an extended dual descriptor: a possible solution when Frontier Molecular Orbital Theory fails

2013 ◽  
Vol 15 (34) ◽  
pp. 14465 ◽  
Author(s):  
Vincent Tognetti ◽  
Christophe Morell ◽  
Paul W. Ayers ◽  
Laurent Joubert ◽  
Henry Chermette
Keyword(s):  
Molecular Orbital ◽  
Frontier Molecular Orbital ◽  
Molecular Orbital Theory ◽  
Orbital Theory ◽  
Dual Descriptor
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