Generation of Helical States - Breaking of Symmetries, Curie’s Principle, and Excited States - Université de Pau et des Pays de l'Adour Access content directly
Journal Articles ChemPhysChem Year : 2023

Generation of Helical States - Breaking of Symmetries, Curie’s Principle, and Excited States

Abstract

Herein, we deeply detail for the very first time mathematical con- cepts behind the generation of helical molecular orbitals (MOs) for linear chains of atoms. We first give a definition of helical MOs and we provide an index measuring how far a given helical states is from a perfect helical distribution. Structural properties of heli- cal distribution for twisted [N]-cumulene and cumulene version of Möbius systems are given. We then give some simple structural assumptions as well as symmetry requirements ensuring the exis- tence of helical MOs. Considering molecules which do not admit helical MOs, we provide a first way to induce helical states by the breaking of symmetries. We also explore an alternative way us- ing excited conformations of given molecules as well as different electronic multiplicities.
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Dates and versions

hal-04013850 , version 1 (01-10-2021)
hal-04013850 , version 2 (30-03-2023)

Licence

Attribution - NonCommercial

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Julia Sabalot-Cuzzubbo, W Lafargue-Dit-Hauret, Michel Rérat, K Costuas, Didier Bégué, et al.. Generation of Helical States - Breaking of Symmetries, Curie’s Principle, and Excited States. ChemPhysChem, 2023, pp.e202200951. ⟨10.1002/cphc.202200951⟩. ⟨hal-04013850v2⟩
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