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Conformational Analysis of Enantiomerization Coupled to Internal Rotation in Triptycyl-n-helicenes.

Abstract

We present a computational study of a reduced potential energy surface (PES) to describe enantiomerization and internal rotation in three triptycyl-n-helicene molecules, centering the discussion on the issue of a proper reaction coordinate choice. To reflect the full symmetry of both strongly coupled enantiomerization and rotation processes, two non-fixed combinations of dihedral angles must be used, implying serious computational problems that required the development of a complex general algorithm. The characteristic points on each PES are analyzed, the intrinsic reaction coordinates calculated, and finally projected on the reduced PES. Unlike what was previously found for triptycyl-3-helicene, the surfaces for triptycyl-4-helicene and triptycyl-5-helicene contain valley-ridge-inflection (VRI) points. The reaction paths on the reduced surfaces are analyzed to understand the dynamical behaviour of these molecules and to evaluate the possibility of a molecule of this family exhibiting a Brownian ratchet behaviour.

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Publication details

The article was received on 20 Nov 2018, accepted on 10 May 2019 and first published on 13 May 2019


Article type: Paper
DOI: 10.1039/C8CP07164K
Phys. Chem. Chem. Phys., 2019, Accepted Manuscript

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    Conformational Analysis of Enantiomerization Coupled to Internal Rotation in Triptycyl-n-helicenes.

    J. M. Bofill, P. Alemany, W. Quapp, L. Fuligni, A. Carreras and M. LLunell, Phys. Chem. Chem. Phys., 2019, Accepted Manuscript , DOI: 10.1039/C8CP07164K

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