Please use this identifier to cite or link to this item:

Authors: Mendes, Paulo J.
Ramalho, João P. Prates
Valente, Andreia
Zinck, Philippe
Nogueira, Guilherme
Favrelle, Audrey
Issue Date: 2016
Publisher: Universidade de Évora
Citation: Paulo J. Mendes, João P. Prates Ramalho, Andreia Valente, Philippe Zinck, Guilherme Nogueira, Audrey Favrelle. Dft Studies on the Mechanism of Ring-Opening Polymerization of Lactide with Adenine. XII Encontro Nacional de Química Física | 1º Simpósio de Química Computacional, 22-24 June, Évora, Portugal. Book of Abstracts EP18 p. 110
Abstract: The use of organic molecules as catalysts for the ring-opening polymerization (ROP) of cyclic esters has gained much interest last years.[1] The use of a molecule of biological interest, able to initiate ROP of cyclic esters without any cocatalyst is even more interesting, as the resulting material will not contain any catalytic residue. Nucleobase-polymer conjugates development is thus an emerging area envisaging biomedical applications.[2] However, they are usually synthesized by tedious multistep procedures. Recently, adenine was used as organoinitiator for the ROP of L-lactide.[3] Reaction conditions involving short reaction times and relatively low temperatures enable the access to adenine-polylactide(Adn-PLA)conjugates in a simple one-step procedure, without additional catalyst and in the absence of solvent. In this study, computational investigations with density functional theory (DFT) were performed in order to clarify the reaction mechanism leading to the desired Adn-PLA. The results show that a hydrogen bond catalytic mechanism, involving a nucleophilic attack of the activated amine group of adenine onto the carbonyl group of lactide, seem to be plausible.
Type: lecture
Appears in Collections:QUI - Comunicações - Em Congressos Científicos Nacionais
CQE - Comunicações - Em Congressos Científicos Nacionais

Files in This Item:

File Description SizeFormat
XII ENQF PM RDPC.pdf290.92 kBAdobe PDFView/Open
FacebookTwitterDeliciousLinkedInDiggGoogle BookmarksMySpaceOrkut
Formato BibTex mendeley Endnote Logotipo do DeGóis 

Items in DSpace are protected by copyright, with all rights reserved, unless otherwise indicated.


Dspace Dspace
DSpace Software, version 1.6.2 Copyright © 2002-2008 MIT and Hewlett-Packard - Feedback
UEvora B-On Curriculum DeGois