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Title: Conformational analysis of enantiomerization coupled to internal rotation in triptycyl-n-helicenes
Author: Carreras Conill, Abel
Fuligni, Luca
Alemany i Cahner, Pere
Llunell Marí, Miquel
Bofill i Villà, Josep M.
Quapp, Wolfgang
Keywords: Energia mecànica
Moviment brownià
Power (Mechanics)
Brownian movements
Issue Date: 7-Jun-2019
Publisher: Royal Society of Chemistry
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 are calculated, and finally they are 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.
Note: Versió postprint del document publicat a:
It is part of: Physical Chemistry Chemical Physics, 2019, vol. 21, p. 11395-11404
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ISSN: 1463-9076
Appears in Collections:Articles publicats en revistes (Ciència dels Materials i Química Física)
Articles publicats en revistes (Institut de Química Teòrica i Computacional (IQTCUB))

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