Investigation of retention behavior of polychlorinated biphenyl congeners on 18 different HRGC columns using molecular surface average local ionization energy descriptors

2012 ◽  
Vol 1233 ◽  
pp. 116-125 ◽  
Author(s):  
Raouf Ghavami ◽  
Bakhtyar Sepehri
Keyword(s):  
Ionization Energy ◽  
Polychlorinated Biphenyl ◽  
Molecular Surface ◽  
Retention Behavior ◽  
Average Local Ionization Energy

Family-independent relationships between computed molecular surface quantities and solute hydrogen bond acidity/basicity and solute-induced methanol O–H infrared frequency shifts

1995 ◽  
Vol 73 (4) ◽  
pp. 483-488 ◽  
Author(s):  
Helena Hagelin ◽  
Jane S. Murray ◽  
Peter Politzer ◽  
Tore Brinck ◽  
Michel Berthelot
Keyword(s):  
Hydrogen Bond ◽  
Ab Initio ◽  
Electrostatic Potential ◽  
Ionization Energy ◽  
Molecular Electrostatic Potential ◽  
Molecular Surface ◽  
Frequency Shifts ◽  
Average Local Ionization Energy ◽  
Hydrogen Bond Acidity ◽  
Ab Initio Hf

Family-independent relationships between computed molecular surface properties and solute hydrogen bond acidity/basicity and solute-induced methanol O–H infrared frequency shifts are presented. The molecular surface quantities, computed at the ab initio HF/6-31G* level, are primarily related to the electrostatic potential of the molecule, but also include the average local ionization energy on its surface. Keywords: hydrogen bond acidity/basicity, O–H frequency shifts, molecular electrostatic potential.

Average local ionization energy generalized to correlated wavefunctions

2014 ◽  
Vol 141 (8) ◽  
pp. 084107 ◽  
Author(s):  
Ilya G. Ryabinkin ◽  
Viktor N. Staroverov
Keyword(s):  
Ionization Energy ◽  
Average Local Ionization Energy

The average local ionization energy as a tool for identifying reactive sites on defect-containing model graphene systems

2012 ◽  
Vol 19 (7) ◽  
pp. 2825-2833 ◽  
Author(s):  
Jane S. Murray ◽  
Zenaida Peralta-Inga Shields ◽  
Pat Lane ◽  
Laura Macaveiu ◽  
Felipe A. Bulat
Keyword(s):  
Ionization Energy ◽  
Average Local Ionization Energy

Connection between the average local ionization energy and the Fukui function

2005 ◽  
Vol 407 (1-3) ◽  
pp. 143-146 ◽  
Author(s):  
Alejandro Toro-Labbé ◽  
Pablo Jaque ◽  
Jane S. Murray ◽  
Peter Politzer
Keyword(s):  
Ionization Energy ◽  
Fukui Function ◽  
Average Local Ionization Energy

Electronegativity and Average Local Ionization Energy

2005 ◽  
Vol 70 (5) ◽  
pp. 550-558 ◽  
Author(s):  
Peter Politzer ◽  
Jane S. Murray ◽  
M. Edward Grice
Keyword(s):  
Ground State ◽  
Ionization Energy ◽  
Valence Electron ◽  
Electronic Density ◽  
Average Valence ◽  
Average Local Ionization Energy ◽  
Valence Electrons ◽  
Ground State Atom ◽  
Average Local Ionization Energies ◽  
Calculated Average

A variation of an earlier formulation of electronegativity by Allen, as the average valence electron ionization energy of a ground-state atom, is proposed. It is shown that the calculated average local ionization energies on the 0.001 a.u. electronic density contours of atoms correlate very well with Allen's values. Our procedure makes it unnecessary to enumerate valence electrons, which can be a problem due to interpenetration of shells.

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