Relationships between aqueous acidities and computed surface-electrostatic potentials and local ionization energies of substituted phenols and benzoic acids
| Autor: | Paul G. Seybold, Kevin C. Gross, Yuguang Ma, Chad A. Hollingsworth, Jane S. Murray |
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| Rok vydání: | 2004 |
| Předmět: |
Aqueous solution
Stereochemistry Organic Chemistry Analytical chemistry Catalysis Computer Science Applications Inorganic Chemistry chemistry.chemical_compound Computational Theory and Mathematics chemistry A value Molecular surfaces Phenols Physical and Theoretical Chemistry Linear correlation Ionization energy Bar (unit) |
| Zdroj: | Journal of Molecular Modeling. 10 |
| ISSN: | 0948-5023 1610-2940 |
| DOI: | 10.1007/s00894-004-0185-x |
| Popis: | Electrostatic potentials and average local ionization energies on the molecular surfaces of 19 phenols, 17 benzoic acids and their respective conjugate bases were computed at the HF/STO-5G(d)//B3LYP/6-311G(d,p) level. Good correlations were found between pK as and the V S,max values of the neutral acids and the V S,min and % MathType!Translator!2!1!AMS LaTeX.tdl!TeX -- AMS-LaTeX! |
| Databáze: | OpenAIRE |
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