Substituent effect in n-hexanes and n-hexatrienes based on core-electron binding energies calculated with density-functional theory
Author:
Publisher
Elsevier BV
Subject
Physical and Theoretical Chemistry,Condensed Matter Physics,Biochemistry
Reference19 articles.
1. 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)
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. Geometry, solvent, and polar effects on the relationship between calculated core-electron binding energy shifts (ΔCEBE) and Hammett substituent (σ) constants
Cited by 3 articles. 订阅此论文施引文献 订阅此论文施引文献,注册后可以免费订阅5篇论文的施引文献,订阅后可以查看论文全部施引文献
1. Electrophilicity Indices for Peroxyl Radicals;Russian Journal of Physical Chemistry B;2018-09
2. Substituent effect in 1-X-decanes and 3-X-gonanes based on core-electron binding energies calculated with density-functional theory;Computational and Theoretical Chemistry;2013-11
3. Substituent effects in chain and ring π-systems studied by core-electron binding energies calculated by density functional theory;Computational and Theoretical Chemistry;2011-12
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