Cargando…

Substituent effect on inter-ring interaction in paracyclophanes

The theoretical calculations, namely multipole-derived charge analysis, quantum theory of atom in molecules, and non-bonding interaction (NCI), were performed for [2.2]paracyclophanes, [2.2]paracyclophane-7,9-dienes, and [3.3]paracyclophanes optimized at B3LYP/6-311++G** level, including dispersion...

Descripción completa

Detalles Bibliográficos
Autores principales: Majerz, Irena, Dziembowska, Teresa
Formato: Online Artículo Texto
Lenguaje:English
Publicado: Springer International Publishing 2019
Materias:
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC7033074/
https://www.ncbi.nlm.nih.gov/pubmed/30783945
http://dx.doi.org/10.1007/s11030-019-09926-7

Ejemplares similares