Aromaticity Determines the Relative Stability of Kinked vs. Straight Topologies in Polycyclic Aromatic Hydrocarbons

It is well-known that kinked phenacenes are more stable than their isomeric linear acenes, the archetypal example being phenanthrene that is more stable than anthracene by about 4–8 kcal/mol. In previous studies, the origin of the higher stability of kinked polycyclic aromatic hydrocarbons (PAHs) wa...

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Autors principals:	Jordi Poater, Miquel Duran, Miquel Solà
Format:	Artigo
Idioma:	Inglês
Publicat:	Frontiers Media S.A. 2018-11-01
Col·lecció:	Frontiers in Chemistry
Matèries:	acenes phenacenes aromaticity density functional theory (DFT) energy decomposition analysis (EDA) turn-upside-down approach
Accés en línia:	https://www.frontiersin.org/article/10.3389/fchem.2018.00561/full
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