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Article: Edge chlorination of hexa-: Peri -hexabenzocoronene investigated by density functional theory and vibrational spectroscopy
Title | Edge chlorination of hexa-: Peri -hexabenzocoronene investigated by density functional theory and vibrational spectroscopy |
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Authors | |
Issue Date | 2016 |
Citation | Physical Chemistry Chemical Physics, 2016, v. 18, n. 17, p. 11869-11878 How to Cite? |
Abstract | We investigate the molecular structure and vibrational properties of perchlorinated hexa-peri-hexabenzocoronene (HBC-Cl) by density functional theory (DFT) calculations and IR and Raman spectroscopy, in comparison to the parent HBC. The theoretical and experimental IR and Raman spectra demonstrated very good agreement, elucidating a number of vibrational modes corresponding to the observed peaks. Compared with the parent HBC, the edge chlorination significantly alters the planarity of the molecule. Nevertheless, the results indicated that such structural distortion does not significantly impair the π-conjugation of such polycyclic aromatic hydrocarbons. |
Persistent Identifier | http://hdl.handle.net/10722/349121 |
ISSN | 2023 Impact Factor: 2.9 2023 SCImago Journal Rankings: 0.721 |
DC Field | Value | Language |
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dc.contributor.author | Maghsoumi, Ali | - |
dc.contributor.author | Narita, Akimitsu | - |
dc.contributor.author | Dong, Renhao | - |
dc.contributor.author | Feng, Xinliang | - |
dc.contributor.author | Castiglioni, Chiara | - |
dc.contributor.author | Müllen, Klaus | - |
dc.contributor.author | Tommasini, Matteo | - |
dc.date.accessioned | 2024-10-17T06:56:24Z | - |
dc.date.available | 2024-10-17T06:56:24Z | - |
dc.date.issued | 2016 | - |
dc.identifier.citation | Physical Chemistry Chemical Physics, 2016, v. 18, n. 17, p. 11869-11878 | - |
dc.identifier.issn | 1463-9076 | - |
dc.identifier.uri | http://hdl.handle.net/10722/349121 | - |
dc.description.abstract | We investigate the molecular structure and vibrational properties of perchlorinated hexa-peri-hexabenzocoronene (HBC-Cl) by density functional theory (DFT) calculations and IR and Raman spectroscopy, in comparison to the parent HBC. The theoretical and experimental IR and Raman spectra demonstrated very good agreement, elucidating a number of vibrational modes corresponding to the observed peaks. Compared with the parent HBC, the edge chlorination significantly alters the planarity of the molecule. Nevertheless, the results indicated that such structural distortion does not significantly impair the π-conjugation of such polycyclic aromatic hydrocarbons. | - |
dc.language | eng | - |
dc.relation.ispartof | Physical Chemistry Chemical Physics | - |
dc.title | Edge chlorination of hexa-: Peri -hexabenzocoronene investigated by density functional theory and vibrational spectroscopy | - |
dc.type | Article | - |
dc.description.nature | link_to_subscribed_fulltext | - |
dc.identifier.doi | 10.1039/c5cp07755a | - |
dc.identifier.scopus | eid_2-s2.0-84966322214 | - |
dc.identifier.volume | 18 | - |
dc.identifier.issue | 17 | - |
dc.identifier.spage | 11869 | - |
dc.identifier.epage | 11878 | - |