Additivity of substituent effects. Core-ionization energies and substituent effects in fluoromethylbenzenes

Journal of Physical Chemistry A

Volumn 113, Issue 15, 2009, Pages 3481-3490

  Carroll, Thomas X ^a   Thomas, T Darrah ^b   Sæthre, Leif J ^c   Børve, Knut J ^c  

^a KEUKA COLLEGE   (United States)

^b OREGON STATE UNIVERSITY   (United States)

^c UNIVERSITY OF BERGEN   (Norway)

Author keywords

[No Author keywords available]

Indexed keywords

ADDITIVITY; CARBON ATOMS; CORE IONIZATIONS; ELECTRON ACCEPTORS; ELECTRON DONORS; HYDROGEN ATOMS; IONIZATION ENERGIES; LINEAR ADDITIVITY; METHYL GROUPS; METHYLBENZENES; NONLINEAR TERMS; PROTONATED SPECIES; RING CARBONS; SUBSTITUENT EFFECTS;

ATOMS; ELECTRONS; ENTHALPY; FLUORINE; HYDROCARBONS; HYDROGEN; IONIZATION POTENTIAL; REACTION KINETICS;

PROTONATION;

EID: 64849088535     PISSN: 10895639     EISSN: None     Source Type: Journal    
DOI: 10.1021/jp810612x     Document Type: Article

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49. It is legitimate to ask whether or not there is circular reasoning here. The points for the line A?1 do not fall where expected. Possibly it is this discrepancy alone that gives rise to the nonlinear terms i o and i p. If this were the case, then, indeed, the argument would be circular. In reality, however, the value for the i o component is based on 10 measurements and that for the i p is based on 8 measurements. Thus, these values can be established even without including the points on line A 1.