COMPAS-3: a dataset of <i>peri</i>-condensed polybenzenoid hydrocarbons-Reference-Cited by-同舟云学术

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COMPAS-3: a dataset of peri-condensed polybenzenoid hydrocarbons

Published:2024 Issue:21 Volume:26 Page:15344-15357
ISSN:1463-9076
Container-title:Physical Chemistry Chemical Physics
language:en
Short-container-title:Phys. Chem. Chem. Phys.

Author:

Wahab Alexandra¹,Gershoni-Poranne Renana²^ORCID

Affiliation:

1. The Laboratory for Organic Chemistry, Department of Chemistry and Applied Biosciences, ETH Zurich, 8093 Zurich, Switzerland

2. The Schulich Faculty of Chemistry and the Resnick Sustainability Center for Catalysis, Technion - Israel Institute of Technology, Haifa 32000, Israel

Abstract

A new dataset of peri-condensed polybenzenoids reveals discrepancies between xTB and DFT calculations and provides new insights into structure–property relationships.

Publisher

Royal Society of Chemistry (RSC)

Link

http://pubs.rsc.org/en/content/articlepdf/2024/CP/D4CP01027B

Reference94 articles.

1. Aromaticity of Polycyclic Conjugated Hydrocarbons

2. Understanding the reactivity of polycyclic aromatic hydrocarbons and related compounds

3. Polycyclic aromatic hydrocarbons in the environment: homologous series in soils and recent marine sediments

4. Polycyclic Aromatic Hydrocarbons: Sources, Toxicity, and Remediation Approaches

5. Interstellar Polycyclic Aromatic Hydrocarbon Molecules

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