The Density Functional Theory Account of Interplaying Long-Range Exchange and Dispersion Effects in Supramolecular Assemblies of Aromatic Hydrocarbons with Spin

Aromatic hydrocarbons with fused benzene rings and regular triangular shapes, called n-triangulenes according to the number of rings on one edge, form groundstates with n-1 unpaired spins because of topological reasons. Here, we focus on methodological aspects emerging from the density functional th...

Descripción completa

Detalles Bibliográficos
Autores principales: Toader, Ana Maria, Buta, Maria Cristina, Mischie, Alice, Putz, Mihai V., Cimpoesu, Fanica
Formato: Online Artículo Texto
Lenguaje:English
Publicado: MDPI 2021
Materias:
Article
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC8746733/
https://www.ncbi.nlm.nih.gov/pubmed/35011275
http://dx.doi.org/10.3390/molecules27010045

Internet

https://www.ncbi.nlm.nih.gov/pmc/articles/PMC8746733/
https://www.ncbi.nlm.nih.gov/pubmed/35011275
http://dx.doi.org/10.3390/molecules27010045

Ejemplares similares