Interplay of π-stacking and inter-stacking interactions in two-component crystals of neutral closed-shell aromatic compounds: periodic DFT study

This paper bridges the gap between high-level ab initio computations of gas-phase models of 1 : 1 arene–arene complexes and calculations of the two-component (binary) organic crystals using atom–atom potentials. The studied crystals consist of electron-rich and electron-deficient compounds, which fo...

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Detalles Bibliográficos
Autores principales: Melikova, Sona M., Voronin, Alexander P., Panek, Jaroslaw, Frolov, Nikita E., Shishkina, Anastasia V., Rykounov, Alexey A., Tretyakov, Peter Yu., Vener, Mikhail V.
Formato: Online Artículo Texto
Lenguaje:English
Publicado: The Royal Society of Chemistry 2020
Materias:
Chemistry
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9055576/
https://www.ncbi.nlm.nih.gov/pubmed/35519116
http://dx.doi.org/10.1039/d0ra04799f

Internet

https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9055576/
https://www.ncbi.nlm.nih.gov/pubmed/35519116
http://dx.doi.org/10.1039/d0ra04799f

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