Confinement effects on excitation energies and regioselectivity as probed by the Fukui function and the molecular electrostatic potential

2009 ◽  
Vol 11 (16) ◽  
pp. 2862 ◽  
Author(s):  
Alex Borgoo ◽  
David J. Tozer ◽  
Paul Geerlings ◽  
Frank De Proft
Keyword(s):  
Electrostatic Potential ◽  
Molecular Electrostatic Potential ◽  
Fukui Function ◽  
Confinement Effects ◽  
Excitation Energies

Theoretical study of hydrogen bonding interactions in substituted nitroxide radicals

2021 ◽  
Author(s):  
Thufail M. Ismail ◽  
Neetha Mohan ◽  
P. K. Sajith
Keyword(s):  
Hydrogen Bonding ◽  
Interaction Energy ◽  
Electrostatic Potential ◽  
Molecular Electrostatic Potential ◽  
Theoretical Study ◽  
Nitroxide Radicals ◽  
Hydrogen Bonding Interactions ◽  
Bonded Complexes ◽  
Hydrogen Bonded

Interaction energy (Eint) of hydrogen bonded complexes of nitroxide radicals can be assessed in terms of the deepest minimum of molecular electrostatic potential (Vmin).

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