Weak interactions in furan dimers

Dimers of furan, 2,3-dihydrofuran, 2,5-dihydrofuran and tetrahydrofuran were investigated with the use of theoretical methods to determine the interactions that keep the molecules together. The QTAIM and NCI methods confirmed that for furan dimers the C–H⋯O hydrogen bond and stacking interactions ca...

Descripción completa

Detalles Bibliográficos
Autor principal: Majerz, Irena
Formato: Online Artículo Texto
Lenguaje:English
Publicado: Springer International Publishing 2018
Materias:
Article
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC6267657/
https://www.ncbi.nlm.nih.gov/pubmed/30218198
http://dx.doi.org/10.1007/s10822-018-0163-5
Descripción
Sumario:Dimers of furan, 2,3-dihydrofuran, 2,5-dihydrofuran and tetrahydrofuran were investigated with the use of theoretical methods to determine the interactions that keep the molecules together. The QTAIM and NCI methods confirmed that for furan dimers the C–H⋯O hydrogen bond and stacking interactions can form the dimers with similar energy. For 2,3-dihydrofuran, 2,5-dihydrofuran and tetrahydrofuran, the decisive mechanism of dimer formation is the stacking interaction between the furan rings. ELECTRONIC SUPPLEMENTARY MATERIAL: The online version of this article (10.1007/s10822-018-0163-5) contains supplementary material, which is available to authorized users.

Ejemplares similares