Journal
CHEMISTRY-A EUROPEAN JOURNAL
Volume 17, Issue 37, Pages 10312-10322Publisher
WILEY-V C H VERLAG GMBH
DOI: 10.1002/chem.201101198
Keywords
density functional theory; hexaazatriphenylenes; Raman spectroscopy; supramolecular chemistry
Categories
Funding
- Direccion General de Ensenanza Superior (DGES, MEC, Spain) [CTQ2007-60459, CTQ2010-14982]
- Comunidad Autonoma de Madrid [S2009/MAT-1467]
- UCM-BSCH [GR58/08]
- National Science Foundation [DMR-1005892, DMR-0120967]
- MICINN
- FEDER [MAT2009-09138, PHB2007-0038-PC]
- Generalitat de Catalunya [2009 SGR 925]
- ICREA Academia
- Generalitat de Catalunya
- MICINN (Spanish Ministry of Science and Innovation)
- MEC
- U.R.J.C.
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A new hexaazatriphenylene (HAT) derivative formed by the fusion of three HAT units has been prepared and its electronic and molecular structures have been fully characterized by optical and vibrational Raman spectroscopy, electrochemistry, solid-state UV and inverse photoemission spectroscopy (UPS and IPES), and by quantum-chemical calculations. A comparative HAT versus tri-HAT study was performed. The fusion of three HAT molecules causes modifications in the optical and electrochemical proper-ties consistent with enhanced p-electron delocalization attained in a bigger planar core. Such combined experimental and theoretical studies are useful to balance chemical design with supramolecular engineering directed to find enhanced characteristics for new organic semiconductor applications.
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