Understanding the conformational behaviour of Ac-Ala-NHMe in different media. A joint NMR and DFT study
作者： Rodrigo A. Cormanich , Michael Bühl , Roberto Rittner
DOI: 10.1039/C5OB01296A
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摘要: The conformational behaviour of Ac-Ala-NHMe was studied in the gas-phase and solution by theoretical calculations (B3LYP-D3/aug-cc-pVDZ level) experimental 1H NMR. preferences this compound were shown to result from a complex interplay between strengths possible intramolecular hydrogen bonds, steric interactions, hyperconjugation, entropy effects overall dipole moments. Ac-Ala-N(Me)2 derivative addition, design system akin Ac-Ala-NHMe, but with disrupted bonds involving -NHMe group, mimicking effect polar protic solvents.
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