{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2025,10,15]],"date-time":"2025-10-15T17:05:32Z","timestamp":1760547932688,"version":"3.41.2"},"reference-count":51,"publisher":"AIP Publishing","issue":"10","content-domain":{"domain":["pubs.aip.org"],"crossmark-restriction":true},"short-container-title":[],"published-print":{"date-parts":[[2005,3,8]]},"abstract":"<jats:p>The molecular structure of three ladder oligo(p-aniline)s, 5,11-diethyl-6,12-dimethylindolo[3,2-b]carbazole (DIMER 2P), 14-ethyl-5,8-dihydro-diindolo[3,2-b:2\u2032,3\u2032-h]carbazole (TRIMER 2P), and 5,8,14-triethyl-diindolo[3,2-b:2\u2032,3\u2032-h]carbazole (TRIMER 3P) were investigated by first principles calculations at the Hartree\u2013Fock (HF\u22156-31G*) and density functional theory (DFT\u2215B3LYP\u22156-31G*) levels. It is found that the agreement between theoretical and x-ray geometrical parameters is good and rather similar for both theoretical methods. The nature and the energy of the first two singlet-singlet electronic transitions have been obtained by Zerner intermediate neglect of differential overlap\/spectroscopy semiempirical calculations performed on the HF\u22156-31G* and DFT\u2215B3LYP\u22156-31G* optimized geometries, as well as time-dependent density functional theory (TDDFT) calculations performed on the DFT\u2215B3LYP\u22156-31G* optimized structures. For all the compounds and for all the theoretical approaches, it is observed that the S1\u2190S0 electronic transition (\u03c0\u03c0*) is weakly allowed and polarized along the short axis (y) of the molecule. On the other hand, the S2\u2190S0 electronic transition of each oligomer possesses a much larger oscillator strength and is polarized along the long (x) molecular axis. It is found that TDDFT calculations provide the best overall agreement between the energies and the corresponding optical transitions obtained from the absorption bands (0-0 peaks) measured in dichloromethane as well as providing a good evaluation of the bathochromic shifts caused by the increase in the conjugation length or by the presence of extra alkyl chains on the nitrogen atoms in TRIMER 3P compared to TRIMER 2P.<\/jats:p>","DOI":"10.1063\/1.1857477","type":"journal-article","created":{"date-parts":[[2005,3,3]],"date-time":"2005-03-03T23:18:39Z","timestamp":1109891919000},"update-policy":"https:\/\/doi.org\/10.1063\/aip-crossmark-policy-page","source":"Crossref","is-referenced-by-count":29,"title":["A first principles calculations and experimental study of the ground- and excited-state properties of ladder oligo(p-aniline)s"],"prefix":"10.1063","volume":"122","author":[{"given":"Michel","family":"Bellet\u00eate","sequence":"first","affiliation":[{"name":"Universit\u00e9 de Montr\u00e9al D\u00e9partement de Chimie, , Montr\u00e9al, Quebec H3C 3J7, Canada"}],"role":[{"role":"author","vocabulary":"crossref"}]},{"given":"Gilles","family":"Durocher","sequence":"additional","affiliation":[{"name":"Universit\u00e9 de Montr\u00e9al D\u00e9partement de Chimie, , Montr\u00e9al, Quebec H3C 3J7, Canada"}],"role":[{"role":"author","vocabulary":"crossref"}]},{"given":"S\u00e9bastien","family":"Hamel","sequence":"additional","affiliation":[{"name":"Universit\u00e9 de Montr\u00e9al D\u00e9partement de Physique et Regroupement Qu\u00e9b\u00e9cois sur les Mat\u00e9riaux de Pointe (RQMP), , Montr\u00e9al, Quebec, Canada"}],"role":[{"role":"author","vocabulary":"crossref"}]},{"given":"Michel","family":"C\u00f4t\u00e9","sequence":"additional","affiliation":[{"name":"Universit\u00e9 de Montr\u00e9al D\u00e9partement de Physique et Regroupement Qu\u00e9b\u00e9cois sur les Mat\u00e9riaux de Pointe (RQMP), , Montr\u00e9al, Quebec, Canada"}],"role":[{"role":"author","vocabulary":"crossref"}]},{"given":"Salem","family":"Wakim","sequence":"additional","affiliation":[{"name":"Universit\u00e9 Laval Canada Research Chair in Electroactive and Photoactive Polymers, Centre de recherche en sciences et ing\u00e9nierie des macromol\u00e9cules, D\u00e9partement de Chimie, , Qu\u00e9bec City, Quebec G1K 7P4, Canada"}],"role":[{"role":"author","vocabulary":"crossref"}]},{"given":"Mario","family":"Leclerc","sequence":"additional","affiliation":[{"name":"Universit\u00e9 Laval Canada Research Chair in Electroactive and Photoactive Polymers, Centre de recherche en sciences et ing\u00e9nierie des macromol\u00e9cules, D\u00e9partement de Chimie, , Qu\u00e9bec City, Quebec G1K 7P4, Canada"}],"role":[{"role":"author","vocabulary":"crossref"}]}],"member":"317","published-online":{"date-parts":[[2005,3,7]]},"reference":[{"key":"2023080209394969900_c1","doi-asserted-by":"publisher","first-page":"990","DOI":"10.1002\/adma.19960081210","volume":"8","year":"1996","journal-title":"Adv. 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