Synthesis, characterization and DFT study of methoxybenzylidene containing chromophores for DSSC materials

Handle URI:
http://hdl.handle.net/10754/599842
Title:
Synthesis, characterization and DFT study of methoxybenzylidene containing chromophores for DSSC materials
Authors:
Al-Sehemi, Abdullah G.; Irfan, Ahmad; Asiri, Abdullah M.; Ammar, Yousry Ahmed
Abstract:
Novel tricyanovinyl derived from hydrazones have been prepared by the reaction of tetracyanoethylene and phenylethylidene hydrazone, and these dyes showed absorption in the region of 539-650 nm. The dyes showed pronounced solvatochromic effects as the polarity of the solvents changed. The torsion in E isomer is smaller than Z and azo isomers of MBD1 and MBD2. The HOMOs are delocalized on whole of the molecule while LUMOs are distributed on the tricarbonitrile. The LUMO energies are above the conduction band of TiO 2 and HOMOs of the dyes are below the redox couple of MBD1 and MBD2. The HOMO energies, LUMO energies and HOMO-LUMO energy gap of MBD1 and MBD2 are almost same. The absorption spectra of both the dyes in different solvents are approximately same except in cyclohexane. © 2012 Elsevier B.V. All rights reserved.
Citation:
Al-Sehemi AG, Irfan A, Asiri AM, Ammar YA (2012) Synthesis, characterization and DFT study of methoxybenzylidene containing chromophores for DSSC materials. Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy 91: 239–243. Available: http://dx.doi.org/10.1016/j.saa.2012.01.016.
Publisher:
Elsevier BV
Journal:
Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy
KAUST Grant Number:
08-NAN155-7
Issue Date:
Jun-2012
DOI:
10.1016/j.saa.2012.01.016
PubMed ID:
22381797
Type:
Article
ISSN:
1386-1425
Sponsors:
The present work has been carried out under project No. 08-NAN155-7 funded by KAUST (King Abdulaziz City for Science and Technology) through the Long Term Comprehensive National Plan for Science, Technology and Innovation program.
Appears in Collections:
Publications Acknowledging KAUST Support

Full metadata record

DC FieldValue Language
dc.contributor.authorAl-Sehemi, Abdullah G.en
dc.contributor.authorIrfan, Ahmaden
dc.contributor.authorAsiri, Abdullah M.en
dc.contributor.authorAmmar, Yousry Ahmeden
dc.date.accessioned2016-02-28T06:11:06Zen
dc.date.available2016-02-28T06:11:06Zen
dc.date.issued2012-06en
dc.identifier.citationAl-Sehemi AG, Irfan A, Asiri AM, Ammar YA (2012) Synthesis, characterization and DFT study of methoxybenzylidene containing chromophores for DSSC materials. Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy 91: 239–243. Available: http://dx.doi.org/10.1016/j.saa.2012.01.016.en
dc.identifier.issn1386-1425en
dc.identifier.pmid22381797en
dc.identifier.doi10.1016/j.saa.2012.01.016en
dc.identifier.urihttp://hdl.handle.net/10754/599842en
dc.description.abstractNovel tricyanovinyl derived from hydrazones have been prepared by the reaction of tetracyanoethylene and phenylethylidene hydrazone, and these dyes showed absorption in the region of 539-650 nm. The dyes showed pronounced solvatochromic effects as the polarity of the solvents changed. The torsion in E isomer is smaller than Z and azo isomers of MBD1 and MBD2. The HOMOs are delocalized on whole of the molecule while LUMOs are distributed on the tricarbonitrile. The LUMO energies are above the conduction band of TiO 2 and HOMOs of the dyes are below the redox couple of MBD1 and MBD2. The HOMO energies, LUMO energies and HOMO-LUMO energy gap of MBD1 and MBD2 are almost same. The absorption spectra of both the dyes in different solvents are approximately same except in cyclohexane. © 2012 Elsevier B.V. All rights reserved.en
dc.description.sponsorshipThe present work has been carried out under project No. 08-NAN155-7 funded by KAUST (King Abdulaziz City for Science and Technology) through the Long Term Comprehensive National Plan for Science, Technology and Innovation program.en
dc.publisherElsevier BVen
dc.subjectAbsorptionen
dc.subjectDye-sensitized solar cellsen
dc.subjectHOMOen
dc.subjectLUMOen
dc.titleSynthesis, characterization and DFT study of methoxybenzylidene containing chromophores for DSSC materialsen
dc.typeArticleen
dc.identifier.journalSpectrochimica Acta Part A: Molecular and Biomolecular Spectroscopyen
dc.contributor.institutionKing Khalid University, Abha, Saudi Arabiaen
dc.contributor.institutionKing Abdulaziz University, Jeddah, Saudi Arabiaen
kaust.grant.number08-NAN155-7en

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