Calculation of aqueous dissociation constants of 1,2,4-triazole and tetrazole: A comparison of solvation models
文献信息
Jacqueline F. Satchell, Brian J. Smith
The aqueous acidity constants of 1,2,4-triazole and tetrazole have been calculated using quantum chemical methods with four solvation models. Gas-phase proton transfer reaction energies and enthalpies of formation were calculated at the G3 level of theory. For tetrazole, the G3 energies all differ from the experimental values by more than 10 kJ mol−1, while for 1,2,4-triazole the agreement is significantly better. Solvation energies were calculated using the semi-empirical quantum mechanical method SM5.42R/A, the iterative Langevin dipole method iLD, the ab initio quantum mechanical polarisable continuum method IEF-PCM and the Poisson–Boltzmann method PB. The PB method consistently provided better agreement with experiment than the other methods when applied to the G3 energies, although the difference in pKa was as large as 2.6 for tetrazole. The acidity constants obtained using PB and iLD solvation energies applied to the experimental gas-phase proton dissociation energies are in good agreement with experiment.
期刊推荐

Helvetica Chimica Acta

Organic Preparations and Procedures International

Journal of Heterocyclic Chemistry

Journal of Organometallic Chemistry

Proceedings of the National Academy of Sciences of the United States of America

Fibre Chemistry

Science Progress

Molecular Pharmacology

Israel Journal of Chemistry

Pharmacological Reviews
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Physical Chemistry Chemical Physics

Physical Chemistry Chemical Physics (PCCP) is an international journal co-owned by 19 physical chemistry and physics societies from around the world. This journal publishes original, cutting-edge research in physical chemistry, chemical physics and biophysical chemistry. To be suitable for publication in PCCP, articles must include significant innovation and/or insight into physical chemistry; this is the most important criterion that reviewers and Editors will judge against when evaluating submissions. The journal has a broad scope and welcomes contributions spanning experiment, theory, computation and data science. Topical coverage includes spectroscopy, dynamics, kinetics, statistical mechanics, thermodynamics, electrochemistry, catalysis, surface science, quantum mechanics, quantum computing and machine learning. Interdisciplinary research areas such as polymers and soft matter, materials, nanoscience, energy, surfaces/interfaces, and biophysical chemistry are welcomed if they demonstrate significant innovation and/or insight into physical chemistry. Joined experimental/theoretical studies are particularly appreciated when complementary and based on up-to-date approaches.
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