Literature DB >> 17078688

From oligomers to polymer: convergence in the HOMO-LUMO gaps of conjugated oligomers.

Sanjio S Zade1, Michael Bendikov.   

Abstract

[Structure: see text] Extrapolation of HOMO-LUMO gaps for pi-conjugated oligomers at the B3LYP/6-31G(d) level of theory predict accurately (within 0.1-0.2 eV) the band gaps of conjugated polymers only when long (at least 20-mer) pi-conjugated oligomers are used for the extrapolation.

Entities:  

Year:  2006        PMID： 17078688     DOI： 10.1021/ol062030y

Source DB:  PubMed          Journal:  Org Lett        ISSN： 1523-7052            Impact factor:   6.005


  11 in total

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2.  An accurate comparative theoretical study of the interaction of furan, pyrrole, and thiophene with various gaseous analytes.

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Journal:  J Mol Model       Date:  2017-09-26       Impact factor: 1.810

3.  Theoretical design of donor-acceptor conjugated copolymers based on furo-, thieno-, and selenopheno[3,4-c] thiophene-4,6-dione and benzodithiophene units for organic solar cells.

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Journal:  J Mol Model       Date:  2013-07-31       Impact factor: 1.810

4.  TD-DFT Simulation and Experimental Studies of a Mirrorless Lasing of Poly[(9,9-dioctylfluorenyl-2,7-diyl)-co-(1,4-diphenylene-vinylene-2-methoxy-5-{2-ethylhexyloxy}-benzene)].

Authors:  Mamduh J Aljaafreh; Saradh Prasad; Mohamad S AlSalhi; Raya H Alhandel; Reem A Alsaigh
Journal:  Polymers (Basel)       Date:  2021-04-29       Impact factor: 4.329

5.  Extended-conjugation π-electron systems in carbon nanotubes.

Authors:  Kenshi Miyaura; Yasumitsu Miyata; Boanerges Thendie; Kazuhiro Yanagi; Ryo Kitaura; Yuta Yamamoto; Shigeo Arai; Hiromichi Kataura; Hisanori Shinohara
Journal:  Sci Rep       Date:  2018-05-25       Impact factor: 4.379

6.  Toward the Rational Design of Organic Solar Photovoltaics: Application of Molecular Structure Methods to Donor Polymers.

Authors:  Sandile Mamba; David S Perry; Mesfin Tsige; Giuseppe Pellicane
Journal:  J Phys Chem A       Date:  2021-12-14       Impact factor: 2.781

7.  Theoretical Approach to Evaluate the Gas-Sensing Performance of Graphene Nanoribbon/Oligothiophene Composites.

Authors:  Ayesha Ashraf; John M Herbert; Shabbir Muhammad; Bilal Ahmad Farooqi; Umar Farooq; Muhammad Salman; Khurshid Ayub
Journal:  ACS Omega       Date:  2022-01-04

8.  Optical Spectra of Oligofurans: A Theoretical Approach to the Transition Energies, Reorganization Energies, and the Vibronic Activity.

Authors:  Karolina Filipowska; Marek T Pawlikowski; Marcin Andrzejak
Journal:  Molecules       Date:  2021-11-26       Impact factor: 4.411

9.  Structural and electronic properties of oligo- and polythiophenes modified by substituents.

Authors:  Simon P Rittmeyer; Axel Groß
Journal:  Beilstein J Nanotechnol       Date:  2012-12-27       Impact factor: 3.649

10.  Conducting polyfurans by electropolymerization of oligofurans.

Authors:  Dennis Sheberla; Snehangshu Patra; Yair H Wijsboom; Sagar Sharma; Yana Sheynin; Abd-Elrazek Haj-Yahia; Adva Hayoun Barak; Ori Gidron; Michael Bendikov
Journal:  Chem Sci       Date:  2014-10-17       Impact factor: 9.825
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