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Type: Artigo
Title: Understanding the conformational behaviour of AC-ALA-NHME in different media. A joint NMR and DFT study
Author: Cormanich, Rodrigo A.
Buehl, Michael
Rittner, Roberto
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.
Subject: Aminoácidos
Interações estereoeletrônicas
Country: Estados Unidos
Editor: Royal Society of Chemistry
Rights: Aberto
Identifier DOI: 10.1039/c5ob01296a
Date Issue: 2015
Appears in Collections:IQ - Artigos e Outros Documentos

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