Uncovering Clar's aromatic ‐sextet rule in the Hubbard model using Maximum Probability Domain Partitions

Autor:	Daria Van Hende, Laurent Lemmens, Stijn De Baerdemacker, Dimitri Van Neck, Patrick Bultinck, Guillaume Acke
Rok vydání:	2022
Předmět:	Chemistry Maximum Probability Domain Partitions Computational Mathematics Hubbard model DEFINITION Clar's rule NESTED SUMMATION SYMBOLS aromaticity General Chemistry HYDROCARBONS QUANTUM-CHEMICAL APPLICATIONS INDEX DIELS-ALDER REACTIVITY
Zdroj:	JOURNAL OF COMPUTATIONAL CHEMISTRY
ISSN:	1096-987X 0192-8651
DOI:	10.1002/jcc.26806
Popis:	Clar’s aromatic π-sextet rule is a widely used qualitative method for assessing the electronic structure of polycyclic benzenoid hydrocarbons. Unfortunately, many of the quantum chemical concordances for this rule have a limited range of applicability. Here, we show that the fundamental probabilities associated with a distribution of electrons over domain partitions support Clar’s rule in both mean-field and static correlation regimes. In particular, domain partitions that maximize those probabilities reflect the dominance of Clar structures in the electronic structure of these molecules. These findings suggest that extending methods that aim to maximize probabilities by deform- ing domain partitions could lead to novel quantum chemical underpinnings for many chemical concepts.
Databáze:	OpenAIRE
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