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• W2890978153 abstract "Abstract The cyclic iodabenzene molecule (CH) 5 I was first introduced and characterized as planar configuration and zwitterionic valence structure by Glukhovtsev in 1991. Recently, it caused researchers' great interest due to the theoretical discovery of a stable bird‐like structure by Hoffmann et al. in 2017 which has similar electronic structure and charge distribution as well‐known Meisenheimer complex C 6 H . Inspired by this, we continue to tell the halogenabenzene story by revealing the origin of the bird‐like structure and understanding how the electronic behavior affects the geometrical symmetry for a molecule. By combining the Pseudo Jahn–Teller effect (PJTE) theory with the ab initio calculations for halogenabenzenes (CH) 5 X (X = F, Cl, Br, I) and C 6 H , it is illustrated that the vibronic coupling of 1 A 1 ground state and 1 B 1 excited states with C 2v planar structure along the out‐of‐plane b 1 distortion triggers the symmetry breaking of planar configuration to form a preferred bird‐like structure. This interpretation can be also applied to explain their different stabilization energies by analyzing numerically the energy gaps of coupled electronic states and PJTE vibronic coupling parameters. Taking use of the PJTE formulation above, we also tracked the origin of restoring to be planar for (CH) 5 X 2+ cation, as well as their isoelectronic species (CH) 5 O + and (CH) 5 N, and suggests an effective strategy to stabilize the planar configuration for halogenabenzenes." @default.
• W2890978153 created "2018-09-27" @default.
• W2890978153 creator A5019444041 @default.
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• W2890978153 date "2018-09-04" @default.
• W2890978153 modified "2023-09-26" @default.
• W2890978153 title "Pseudo Jahn-Teller origin tracking for symmetry breaking in halogenabenzene: How can a bird fly?" @default.
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• W2890978153 doi "https://doi.org/10.1002/qua.25704" @default.
• W2890978153 hasPublicationYear "2018" @default.
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