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Resonance assisted hydrogen bonds in open-chain and cyclic structures of malonaldehyde enol: A theoretical study.

Authors :
Trujillo, Cristina
Sánchez-Sanz, Goar
Alkorta, Ibon
Elguero, José
Mó, Otilia
Yáñez, Manuel
Source :
Journal of Molecular Structure. Sep2013, Vol. 1048, p138-151. 14p.
Publication Year :
2013

Abstract

Highlights: [•] Open-chain and cyclic structures of malonaldehyde enol were compared. [•] Catemers up to 9 monomers have been calculated. [•] Bader QTAIM analysis was used to understand the structures. [•] NMR properties, 1H chemical shifts and 2h J OO coupling constants, were analyzed. [ABSTRACT FROM AUTHOR]

Details

Language :
English
ISSN :
00222860
Volume :
1048
Database :
Academic Search Index
Journal :
Journal of Molecular Structure
Publication Type :
Academic Journal
Accession number :
89511226
Full Text :
https://doi.org/10.1016/j.molstruc.2013.04.069