Published August 11, 2023 | Version v1
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Crystallographic evidence for global aromaticity in the di-anion and tetra-anion of a cyclophane hydrocarbon

Creators

  • 1. Department of Chemistry, University of Oxford, Chemistry Research Laboratory, Oxford OX1 3TA
  • 2. Department of Chemistry, University at Albany, State University of New York Albany, NY 12222 (USA)

Description

Additional files for our submitted research paper.

Optimized molecular geometries (xyz coordinates) of neutral cyclophane and its di- and tetraanion in gas phase, CAM-B3LYP def2-TZVP level of theory, calculated using Gaussian16 software. 

Notes

Other funding sources: U.S. National Science Foundation (grant CHE-2003411), Oxford Advanced Research Computing (ARC) for computational resources and Keble College, Oxford, for appointing M.A.P. as a Senior Research Visitor. Use of APS, an Office of Science User Facility operated for the U.S. Department of Energy (DOE) Office of Science by ANL, was supported by the U.S. DOE under Contract No. DE-AC02-06CH11357.

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Additional details

Funding

European Commission
ARO-MAT - Nanoscale Aromaticity and Supramolecular Electronic Materials 885606
U.S. National Science Foundation
NSF's ChemMatCARS: A synchrotron X-ray national facility for chemistry and materials research at the Advanced Photon Source 1834750
U.S. National Science Foundation
Curved, Twisted and Doped Nanocarbons: Stepwise Build-Up of Charge and Metal Intercalation 2003411