Diagnosis of the Οƒ-, Ο€- and (Οƒ+Ο€)-Aromaticity by the Shape of the NICSzz-Scan Curves and Symmetry-Based Selection Rules
| dc.contributor.author | Tsipis, A. C. | en |
| dc.contributor.author | Depastas, I. G. | en |
| dc.contributor.author | Tsipis, C. A. | en |
| dc.date.accessioned | 2015-11-24T16:56:08Z | |
| dc.date.available | 2015-11-24T16:56:08Z | |
| dc.identifier.issn | 2073-8994 | - |
| dc.identifier.uri | https://olympias.lib.uoi.gr/jspui/handle/123456789/10394 | |
| dc.rights | Default Licence | - |
| dc.subject | aromaticity | en |
| dc.subject | delocalization | en |
| dc.subject | Οƒ- | en |
| dc.subject | Ο€- | en |
| dc.subject | (Οƒ+Ο€)-aromaticity | en |
| dc.subject | NICSzz-scan | en |
| dc.subject | density functional theory (DFT) | en |
| dc.title | Diagnosis of the Οƒ-, Ο€- and (Οƒ+Ο€)-Aromaticity by the Shape of the NICSzz-Scan Curves and Symmetry-Based Selection Rules | en |
| heal.abstract | The NICSzz-scan curves of aromatic organic, inorganic and "�all-metal"� molecules in conjunction with symmetry-based selection rules provide efficient diagnostic tools of the Οƒ-, Ο€- and/or double (Οƒ + Ο€)-aromaticity. The NICSzz-scan curves of Οƒ-aromatic molecules are symmetric around the z-axis, having half-band widths approximately less than 3 Γ… with the induced diatropic ring current arising from Tx,y-allowed transitions involving exclusively Οƒ-type molecular orbitals. Broad NICSzz-scan curves (half-band width approximately higher than 3 Γ…) characterize double (Οƒ + Ο€)-aromaticity, the chief contribution to the induced diatropic ring current arising from Tx,y-allowed transitions involving both Οƒ- and Ο€-type molecular orbitals. NICSzz-scan curves exhibiting two maxima at a certain distance above and below the molecular plane are typical for (Οƒ + Ο€)-aromatics where the Ο€-diatropic ring current overwhelms the Οƒ-type one. In the absence of any contribution from the Οƒ-diatropic ring current, the NICSzz(0) value is close to zero and the molecule exhibits pure Ο€-aromaticity. | en |
| heal.access | campus | - |
| heal.fullTextAvailability | TRUE | - |
| heal.identifier.primary | 10.3390/sym2010284 | - |
| heal.identifier.secondary | http://www.mdpi.com/2073-8994/2/1/284 | - |
| heal.journalName | Symmetry | en |
| heal.journalType | peer reviewed | - |
| heal.language | en | - |
| heal.publicationDate | 2010 | - |
| heal.recordProvider | Πανεπιστήμιο Ιωαννίνων. Σχολή Θετικών Επιστημών. Τμήμα Χημείας | el |
| heal.type | journalArticle | - |
| heal.type.el | Άρθρο Περιοδικού | el |
| heal.type.en | Journal article | en |
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