The role of topology in organic molecules: origin and comparison of the radical character in linear and cyclic oligoacenes and related oligomers

Physical Chemistry Chemical Physics : PCCP
A Pérez-GuardiolaJ C Sancho-García

Abstract

We discuss the nature of electron-correlation effects in carbon nanorings and nanobelts using an analysis tool known as fractional occupation number weighted electron density (ρFOD) and the RAS-SF method, revealing for the first time significant differences in static correlation effects depending on how the rings (i.e. chemical units) are fused and/or connected until closing the loop. We choose to study in detail linear and cyclic oligoacene molecules of increasing size, and relate the emerging differences with the difficulties for the synthesis of the latter due to their radicaloid character. We finally explore how minor structural modifications of the cyclic forms can alter these results, showing the potential use of these systems as molecular templates for the growth of well-shaped carbon nanotubes as well as the usefulness of theoretical tools for molecular design.

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Citations

Sep 14, 2018·Physical Chemistry Chemical Physics : PCCP·Sofia CanolaFabrizia Negri
Mar 14, 2019·Physical Chemistry Chemical Physics : PCCP·María E Sandoval-SalinasDavid Casanova
Jan 23, 2020·Physical Chemistry Chemical Physics : PCCP·David Casanova, Anna I Krylov
May 22, 2020·Angewandte Chemie·Zhouyang LuoDahui Zhao
Jan 15, 2019·Physical Chemistry Chemical Physics : PCCP·Sofia CanolaFabrizia Negri
Aug 6, 2020·Scientific Reports·Sonai Seenithurai, Jeng-Da Chai
Dec 10, 2020·The Journal of Chemical Physics·Abel CarrerasDavid Casanova
Dec 30, 2020·Chemistry : a European Journal·Divanshu GuptaHolger F Bettinger
Dec 17, 2020·Chemphyschem : a European Journal of Chemical Physics and Physical Chemistry·G RicciJ C Sancho-García
Apr 4, 2021·The Journal of Chemical Physics·José Aarón Rodríguez-JiménezDavid Casanova
Jan 7, 2021·The Journal of Physical Chemistry. a·J Sanz-RodrigoJ C Sancho-García
Apr 12, 2020·The Journal of Physical Chemistry. a·Giovanna SalvittiJuan Carlos Sancho-García
Sep 15, 2021·Journal of Chemical Theory and Computation·Verònica PostilsDavid Casanova

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Methods Mentioned

BETA
X-ray
phosphorescence

Software Mentioned

DFT
ORCA
CAS
Chem
SF
Gaussian09
FT
LDA
UCSF Chimera
RAS

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