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| DC Field | Value | Language |
|---|---|---|
| dc.contributor.author | Tsipis, A. C. | en |
| dc.date.accessioned | 2015-11-24T16:57:29Z | - |
| dc.date.available | 2015-11-24T16:57:29Z | - |
| dc.identifier.issn | 1463-9076 | - |
| dc.identifier.uri | https://olympias.lib.uoi.gr/jspui/handle/123456789/10583 | - |
| dc.rights | Default Licence | - |
| dc.subject | independent chemical-shifts | en |
| dc.subject | ring-current aromaticity | en |
| dc.subject | induced magnetic-field | en |
| dc.subject | carbon clusters | en |
| dc.subject | anti-aromaticity | en |
| dc.subject | equilibrium geometries | en |
| dc.subject | orbital contributions | en |
| dc.subject | current-density | en |
| dc.subject | ground-state | en |
| dc.subject | molecules | en |
| dc.title | Efficiency of the NICS(zz)-scan curves to probe the antiaromaticity of organic and inorganic rings/cages | en |
| heal.type | journalArticle | - |
| heal.type.en | Journal article | en |
| heal.type.el | Άρθρο Περιοδικού | el |
| heal.identifier.primary | Doi 10.1039/B903677f | - |
| heal.identifier.secondary | <Go to ISI>://000269799600016 | - |
| heal.identifier.secondary | http://pubs.rsc.org/en/content/articlepdf/2009/cp/b903677f | - |
| heal.language | en | - |
| heal.access | campus | - |
| heal.recordProvider | Πανεπιστήμιο Ιωαννίνων. Σχολή Θετικών Επιστημών. Τμήμα Χημείας | el |
| heal.publicationDate | 2009 | - |
| heal.abstract | In the present study it was demonstrated that the NICS(zz)-scan patterns along with symmetry-based selection rules can unequivocally probe the antiaromaticity in a wide range of antiaromatic organic and inorganic rings/cages. The NICS(zz)-scan profiles typical of antiaromaticity correspond to symmetric curves around the axis perpendicular to the ring plane with the positive NICS(zz)(R) values decaying rapidly and monotonically with respect to the distance R from the ring center. The magnitude of the induced paratropic ring currents is determined by the magnitude of the excitation energies of the rotationally (R(z)) allowed HOMO -> LUMO transitions. The appearance of the NICS(zz)-scan curves in conjunction with the symmetry-based selection rules constitute a powerful magnetic criterion of antiaromaticity capable of predicting the antiaromaticity in the realm of antiaromatic organic, inorganic and "all-metal" molecules lifting up all controversies with respect to the aromaticity/antiaromaticity for some peculiar aromatic/antiaromatic molecules. | en |
| heal.journalName | Physical Chemistry Chemical Physics | en |
| heal.journalType | peer reviewed | - |
| heal.fullTextAvailability | TRUE | - |
| Appears in Collections: | Άρθρα σε επιστημονικά περιοδικά ( Ανοικτά). ΧΗΜ | |
Files in This Item:
| File | Description | Size | Format | |
|---|---|---|---|---|
| Tsipis-2009-Efficiency of the NI.pdf | 1.99 MB | Adobe PDF | View/Open Request a copy |
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