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|Title:||Understanding the conformational behaviour of Ac-ala-nhme in different media. A joint Nmr and Dft study|
|Author:||Cormanich, Rodrigo A.|
|Abstract:||The conformational behaviour of Ac-Ala-NHMe was studied in the gas-phase and in solution by theoretical calculations (B3LYP-D3/aug-cc-pVDZ level) and experimental H-1 NMR. The conformational preferences of this compound were shown to result from a complex interplay between the strengths of possible intramolecular hydrogen bonds, steric interactions, hyperconjugation, entropy effects and the overall dipole moments. The Ac-Ala-N(Me)(2) derivative was studied in addition, to design a system akin to Ac-Ala-NHMe, but with disrupted intramolecular hydrogen bonds involving the -NHMe group, mimicking the effect of polar protic solvents.|
|Editor:||Royal Society of Chemistry|
|Appears in Collections:||IQ - Artigos e Outros Documentos|
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