Geometry, solvent, and polar effects on the relationship between calculated core-electron binding energy shifts (ΔCEBE) and Hammett substituent (σ) constants-Reference-Cited by-同舟云学术

Geometry, solvent, and polar effects on the relationship between calculated core-electron binding energy shifts (ΔCEBE) and Hammett substituent (σ) constants

Published:2006-01 Issue:1 Volume:758 Page:61-69
ISSN:0166-1280
Container-title:Journal of Molecular Structure: THEOCHEM
language:en
Short-container-title:Journal of Molecular Structure: THEOCHEM

Author:

Segala Maximiliano,Takahata Yuji,Chong Delano P.

Publisher

Elsevier BV

Subject

Physical and Theoretical Chemistry,Condensed Matter Physics,Biochemistry

Reference27 articles.

1. The Effect of Structure upon the Reactions of Organic Compounds. Benzene Derivatives

2. Correlation of ESCA shifts and Hammett substituent constants in substituted benzene derivatives

3. Relationship between calculated core-electron binding energy shifts and Hammett substituent (sigma) constants: I

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

5. Compilation and critical evaluation of structure-reactivity parameters and equations - Part I: Values of σm, and σp based on the ionization of substituted benzoic acids in water at 25 C (Technical Report)

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