Theoretical study of deuterium isotope effects on acid–base equilibria under ambient and hydrothermal conditions
نویسندگان
چکیده
Department of Chemistry, Thompson Rive Canada. E-mail: [email protected] Department of Chemistry, University of Gu † Electronic supplementary information ( the B3LYP functional and the IEF-PCM Calculated pKa values and their errors in 250 C/20 MPa using the B3LYP function method (Tables S2–S5, Fig. S1–S4). A Bor acid in light and heavy water (Fig. S5). pKa and errors in H2O and D2O (pKa(25 functional and the IEF-PCM solvation m S7). Calculated DIE on pKa values (DpK under ambient and hydrothermal condi the IEF-PCM solvation method (Tables S8 in D2O using experimental pKa values in ambient and hydrothermal condition calculations working with a subset of (Appendix A, 42 pages). Data obtained wh the DIE on pKa values (Appendix B, 7 pag and conjugate bases studied calculated level of theory. See DOI: 10.1039/c4ra1408 Cite this: RSC Adv., 2015, 5, 9097
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