Ab initio study of the structure of aniline in the S1 and S2 ππ* states
| dc.contributor.author | E. Drougas, | en |
| dc.contributor.author | J. Philis, | en |
| dc.contributor.author | Agnie M. Kosmas | en |
| dc.date.accessioned | 2015-11-24T16:41:54Z | |
| dc.date.available | 2015-11-24T16:41:54Z | |
| dc.identifier.uri | https://olympias.lib.uoi.gr/jspui/handle/123456789/8488 | |
| dc.rights | Default Licence | - |
| dc.subject | Aniline | en |
| dc.subject | Excited states structure | en |
| dc.subject | Ab initio calculations | en |
| dc.title | Ab initio study of the structure of aniline in the S1 and S2 ππ* states | en |
| heal.abstract | Ab initio calculations at the CIS level of theory combined with several basis sets were performed to elucidate the geometry of the two lowest ππ* singlet states of aniline. A global picture emerges from this study. The 6-31++G* basis set was the only one to give convergence for the S1 and S2 states while, for example, the CIS/6-31G* results refer to the S2 state and the S1 optimization does not converge. Aniline in the S1 state is quinoidal; in the S2 state the ring expands relative to the ground state. Planar geometry is predicted for both states. | en |
| heal.access | campus | - |
| heal.fullTextAvailability | TRUE | - |
| heal.identifier.primary | 10.1016/j.theochem.2005.06.006 | - |
| heal.identifier.secondary | http://www.sciencedirect.com/science/article/pii/S0166128005004872 | - |
| heal.journalName | Journal of Molecular Structure: THEOCHEM | en |
| heal.journalType | peer reviewed | - |
| heal.language | en | - |
| heal.publicationDate | 2006 | - |
| heal.publisher | Elsevier | en |
| 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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