Ab initio study of the structure of aniline in the S-1 and S-2 pi pi states
| dc.contributor.author | Drougas, E. | en |
| dc.contributor.author | Philis, J. G. | en |
| dc.contributor.author | Kosmas, A. M. | en |
| dc.date.accessioned | 2015-11-24T18:33:24Z | |
| dc.date.available | 2015-11-24T18:33:24Z | |
| dc.identifier.issn | 0166-1280 | - |
| dc.identifier.uri | https://olympias.lib.uoi.gr/jspui/handle/123456789/16730 | |
| dc.rights | Default Licence | - |
| dc.subject | aniline | en |
| dc.subject | excited states structure | en |
| dc.subject | ab initio calculations | en |
| dc.subject | singlet excited-state | en |
| dc.subject | substituted benzenes | en |
| dc.subject | rotational-constants | en |
| dc.subject | electronic-state | en |
| dc.subject | dipole-moment | en |
| dc.subject | gas-phase | en |
| dc.subject | inversion | en |
| dc.subject | fluorescence | en |
| dc.subject | spectroscopy | en |
| dc.subject | derivatives | en |
| dc.title | Ab initio study of the structure of aniline in the S-1 and S-2 pi pi 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 pi pi* 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 S-1 and S-2 states while, for example, the CIS/6-31G* results refer to the S-2 state and the S, optimization does not converge. Aniline in the S, state is quinoidal; in the S2 state the ring expands relative to the ground state. Planar geometry is predicted for both states. (c) 2005 Elsevier B.V. All rights reserved. | en |
| heal.access | campus | - |
| heal.fullTextAvailability | TRUE | - |
| heal.identifier.secondary | <Go to ISI>://000235255700003 | - |
| heal.identifier.secondary | http://ac.els-cdn.com/S0166128005004872/1-s2.0-S0166128005004872-main.pdf?_tid=4b5d8a02c1f9152e009eb3660780445d&acdnat=1334231756_cdf766927811c5512faa0b2dac0a0a9b | - |
| heal.journalName | Journal of Molecular Structure-Theochem | en |
| heal.journalType | peer reviewed | - |
| heal.language | en | - |
| heal.publicationDate | 2006 | - |
| heal.recordProvider | Πανεπιστήμιο Ιωαννίνων. Σχολή Επιστημών και Τεχνολογιών. Τμήμα Βιολογικών Εφαρμογών και Τεχνολογιών | el |
| heal.type | journalArticle | - |
| heal.type.el | Άρθρο Περιοδικού | el |
| heal.type.en | Journal article | en |
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