Bond-order discrimination by atomic force microscopy

L Gross, F Mohn, N Moll, B Schuler, A Criado, E Guitián… - Science, 2012 - science.org
We show that the different bond orders of individual carbon-carbon bonds in polycyclic
aromatic hydrocarbons and fullerenes can be distinguished by noncontact atomic force …

On-surface generation and imaging of arynes by atomic force microscopy

N Pavliček, B Schuler, S Collazos, N Moll, D Pérez… - Nature …, 2015 - nature.com
Reactive intermediates are involved in many chemical transformations. However, their
characterization is a great challenge because of their short lifetimes and high reactivities …

Studying an antiaromatic polycyclic hydrocarbon adsorbed on different surfaces

Z Majzik, N Pavliček, M Vilas-Varela, D Pérez… - Nature …, 2018 - nature.com
Antiaromatic and open-shell molecules are attractive because of their distinct electronic and
magnetic behaviour. However, their increased reactivity creates a challenge for probing their …

Extension and quantification of the Fries rule and its connection to aromaticity: Large-scale validation by wave-function-based resonance analysis

Y Wang - Journal of Chemical Information and Modeling, 2021 - ACS Publications
The Fries rule is a simple, intuitive tool to predict the most dominant Kekulé structures of
polycyclic aromatic hydrocarbons (PAHs), which is valuable for understanding the structure …

Bond length and charge density variations within extended arm chair defects in graphene

JH Warner, GD Lee, K He, AW Robertson, E Yoon… - ACS …, 2013 - ACS Publications
Extended linear arm chair defects are intentionally fabricated in suspended monolayer
graphene using controlled focused electron beam irradiation. The atomic structure is …

Discrimination of bond order in organic molecules using noncontact atomic force microscopy

D Fan, Y Sakai, JR Chelikowsky - Nano Letters, 2019 - ACS Publications
Noncontact atomic force microscopy (nc-AFM) with a CO-functionalized tip can image
submolecular structures through high-resolution images with the possibility of discriminating …

[HTML][HTML] Kekulé Counts, Clar Numbers, and ZZ Polynomials for All Isomers of (5, 6)-Fullerenes C52–C70

HA Witek, R Podeszwa - Molecules, 2024 - pmc.ncbi.nlm.nih.gov
We report an extensive tabulation of several important topological invariants for all the
isomers of carbon (5, 6)-fullerenes Cn with n= 52–70. The topological invariants (including …

A case of breakdown of the Kekulé–structure model

I Gutman, S MARKOVIĆ, S JEREMIĆ - Polycyclic Aromatic …, 2010 - Taylor & Francis
For a long time, Kekulé structures have been used to predict and rationalize the stability,
geometry, and π-electron properties of polycyclic conjugated molecules, especially …

Ring signatures for benzenoids with up to seven rings, Part 1: Catacondensed systems

M Randić, AT Balaban - International Journal of Quantum …, 2008 - Wiley Online Library
We revisited the π‐electron ring partitions in catacondensed benzenoids and re‐examined
structural regularities reported for the ring partitions in these compounds, seeking the origin …

A method for analyzing the cyclic electron delocalization interaction between different rings in polycyclic molecules

S Radenković - International Journal of Quantum Chemistry, 2021 - Wiley Online Library
There are many theoretical and experimental approaches which can be used to assess the
extent of cyclic electron delocalization in polycyclic conjugated compounds. On the other …