Estimation of Hammett sigma constants of substituted benzenes through accurate density-functional calculation of core-electron binding energy shifts

International Journal of Quantum Chemistry

Volumn 103, Issue 5, 2005, Pages 509-515

  Takahata, Yuji ^a   Chong, Delano P ^b  

^a UNIVERSITY OF CAMPINAS   (Brazil)

^b UNIVERSITY OF BRITISH COLUMBIA   (Canada)

Author keywords

CEBE; DFT; Disubstitued benzenes FC 6H4Z; Hammett constant

Indexed keywords

BINDING ENERGY; CARBON; CORRELATION METHODS; PARAMETER ESTIMATION; PROBABILITY DENSITY FUNCTION; REGRESSION ANALYSIS; SUBSTITUTION REACTIONS;

ΔCEBE; BINDING ENERGY SHIFTS; DISUBSTITUTED BENZENES FC6H4Z; HAMMET Ρ-CONSTANT;

BENZENE;

EID: 20844460406     PISSN: 00207608     EISSN: None     Source Type: Journal    
DOI: 10.1002/qua.20533     Document Type: Conference Paper

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