Relative gas-phase acidities and basicities from a proton potential model
نویسندگان
چکیده
منابع مشابه
Structural Investigation, Proton and Electron Affinities, Gas Phase Basicities, and Ionization Energies of Captopril
Captopril is one of the most significant angiotensin-converting enzyme inhibitors. In spite of numerous experimental and computational studies on its properties, not enough geometrical and thermodynamic data is available on this compound. So, this study aimed to investigate the structural properties and assignment of possible conformers of captopril in the gas-phase. To this end, 1152 unique tr...
متن کاملMultilevel and density functional electronic structure calculations of proton affinities and gas-phase basicities involved in biological phosphoryl transfer.
Five multilevel model chemistries (CBS-QB3, G3B3, G3MP2B3, MCG3/3, and MC-QCISD/3) and seven hybrid density functional methods (PBE0, B1B95, B3LYP, MPW1KCIS, PBE1KCIS, and MPW1B95) have been applied to the calculation of gas-phase basicity and proton affinity values for a series of 17 molecules relevant to the study of biological phosphoryl transfer. In addition, W1 calculations were performed ...
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with the experimental log kobsd values. Application of the test to reactions with Ph2CHCl, which gives S N ~ kinetics and products with no evidence of radical-type products, gave linear Marcus-type plots and log ksET values corresponding to the experimental log kobsd values. It was concluded that the “SN2 reactions” of 9-R2N-Flions with Ph2CHCl are occurring by a radical pair mechanism. This ap...
متن کاملDetermination of the gas-phase acidities of oligopeptides.
Amino acid residues located at different positions in folded proteins often exhibit different degrees of acidities. For example, a cysteine residue located at or near the N-terminus of a helix is often more acidic than that at or near the C-terminus (1-6). Although extensive experimental studies on the acid-base properties of peptides have been carried out in the condensed phase, in particular ...
متن کاملBenchmark calculations of proton affinities and gas-phase basicities of molecules important in the study of biological phosphoryl transfer.
Benchmark calculations of proton affinities and gas-phase basicities of molecules most relevant to biological phosphoryl transfer reactions are presented and compared with available experimental results. The accuracy of proton affinity and gas-phase basicity results obtained from several multi-level model chemistries (CBS-QB3, G3B3, and G3MP2B3) and density-functional quantum models (PBE0, B1B9...
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ژورنال
عنوان ژورنال: Journal of the American Chemical Society
سال: 1976
ISSN: 0002-7863,1520-5126
DOI: 10.1021/ja00441a002