TY - JOUR
T1 - Synthesis, characterization and DFT study of methoxybenzylidene containing chromophores for DSSC materials
AU - Al-Sehemi, Abdullah G.
AU - Irfan, Ahmad
AU - Asiri, Abdullah M.
AU - Ammar, Yousry Ahmed
N1 - KAUST Repository Item: Exported on 2020-10-01
Acknowledged KAUST grant number(s): 08-NAN155-7
Acknowledgements: 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.
This publication acknowledges KAUST support, but has no KAUST affiliated authors.
PY - 2012/6
Y1 - 2012/6
N2 - 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.
AB - 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.
UR - http://hdl.handle.net/10754/599842
UR - https://linkinghub.elsevier.com/retrieve/pii/S1386142512000170
UR - http://www.scopus.com/inward/record.url?scp=84859074851&partnerID=8YFLogxK
U2 - 10.1016/j.saa.2012.01.016
DO - 10.1016/j.saa.2012.01.016
M3 - Article
C2 - 22381797
SN - 1386-1425
VL - 91
SP - 239
EP - 243
JO - Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy
JF - Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy
ER -