Cyclacenes

L Türker, S Gümüş - Journal of Molecular Structure: THEOCHEM, 2004 - Elsevier
… Theoretical studies on the unperturbed and perturbed cyclacenes are outlined. Various
synthetic attempts carried out in order to reach … Because in cyclacenes of Hückel and …

Cyclacenes: hoop-shaped systems composed of conjugated rings

R Gleiter, B Esser, SC Kornmayer - Accounts of chemical …, 2009 - ACS Publications
… The interest in cyclacenes was revived when single-walled carbon nanotubes were … [6] n
cyclacenes represent the smallest subunits of zigzag carbon nanotubes. The cyclacenes 4 and …

[HTML][HTML] Electronic properties of cyclacenes from TAO-DFT

CS Wu, PY Lee, JD Chai - Scientific reports, 2016 - nature.com
… The targeting units of the present study, a series of n-cyclacenes, … As n-cyclacenes belong
to the category of cata-condensed … Before n-cyclacenes are intensively connected to zigzag …

Theoretical Analysis of [5.7]nCyclacenes: Closed-Shell Cyclacene Isomers

ES Hirst, F Wang, R Jasti - Organic letters, 2011 - ACS Publications
The [5.7] n cyclacenes represent a novel class of all sp 2 -hybridized carbon structures. In
contrast to the isomeric [n]cyclacenes, [5.7] n cyclacenes are predicted at the B3LYP/6-31G* …

Open-shell singlet character of cyclacenes and short zigzag nanotubes

Z Chen, D Jiang, X Lu, HF Bettinger, S Dai… - Organic …, 2007 - ACS Publications
… While [n]cyclacenes can be regarded as the shortest H-terminated (four-layered) (n,0) zigzag
carbon nanotube models, our computations show that cyclacenes with more than five fused …

From Metacyclophanes to Cyclacenes: Synthesis and Properties of [6.8]3Cyclacene

B Esser, A Bandyopadhyay… - … –A European Journal, 2009 - Wiley Online Library
… to larger cyclacenes, and [2 4 ]metacyclophanes as precursors of [6.8] 4 cyclacene were
synthesized. In this article we show synthetic pathways to [6.8] n cyclacenes demonstrated by …

Increasing Radical Character of Large [n]cyclacenes Unveiled by Wave Function Theory

S Battaglia, N Faginas-Lago, D Andrae… - The Journal of …, 2017 - ACS Publications
… –triplet energy gap of [n]cyclacenes (cyclic polyacenes) as a … suggests a polyradical character
for the largest cyclacenes. … to the size of the cyclacenes explain why we observe a closed…

Electronic structures of [n]-cyclacenes (n= 6–12) and short, hydrogen-capped, carbon nanotubes

D Sadowsky, K McNeill, CJ Cramer - Faraday Discussions, 2010 - pubs.rsc.org
… ) theories are applied to [n]-cyclacenes having n = 6–12 in order to … Viewing the [n]-cyclacenes
as monomeric building blocks … nanotube length; [n]-cyclacenes with odd values of n are …

[HTML][HTML] Theoretical analysis of [5.5. 6] cyclacenes: electronic properties, strain energies and substituent effects

B Esser - Physical Chemistry Chemical Physics, 2015 - pubs.rsc.org
… of [4.8] 3 cyclacenes (5) 61–63 could be synthesized, and [5.7] n cyclacenes 64 as isomers
of 1 n were … Cyclacenes consisting of annelated five- and six-membered rings have not been …

Computational Studies of Dimerization of [n]-Cyclacenes

A Somani, D Gupta, HF Bettinger - The Journal of Physical …, 2024 - ACS Publications
Cyclacenes, C 4n H 2n , consist of n linearly fused benzene rings that are arranged to result
in a closed nanohoop structure. Cyclacenes are thus the cyclic versions of acenes and have …

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