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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 |
Address: | https://pubs.rsc.org/en/content/articlelanding/2015/ob/c5ob01296a |
Date Issue: | 2015 |
Appears in Collections: | IQ - Artigos e Outros Documentos |
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