Proceedings of the Estonian Academy of Sciences, Chemistry |
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1-adamantyl 11 kcal/mol Abboud acetonitrile acid with Cs+ acidity and basicity acidity scale adamantane adamantanol alkali metal AMI and PM3 anions aromatic compounds basicity data basis set benzene ring binding pattern bond lengths BSSE caffeic calculated carbonyl cation binding cesium cation affinities chelate-type complexes Chem Chemistry complexation energies computational conducting polymers conjugate Continuous self-consistent Copyright CsCB electronegative enthalpies equilibrium Estonian Estonian Academy Publishers experimental fluorine free energies functional groups gas phase acidity gas-phase happelisuse heptane humic acids humic substances hydroxyl group hyperconjugation Ilmar Koppel initio and DFT interaction intrinsic gas phase ligand maleic acid measurements medium metal cations molecules nonaqueous media nonpolar media oxygen atoms pA"a pairs perchlorate anion perfluoro-1-adamantanol phosphazenes Pihl pKa values polarity polarizability Polypyrrole PPy2+-Br proton pyrrole reference acids self-consistent acidity self-consistent basicity scale semiempirical solvate solvents species stability structure studied substituent superbasic Table Tallinn University of Tartu UV-Vis spectrophotometric