The DFT investigations of the electron injection in hydrazone-based sensitizers

Abdullah G. Al-Sehemi, Ahmad Irfan, Abdullah M. Asiri

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56 Scopus citations


Quantum chemical calculations were carried out by using density functional theory and time-dependant density functional theory at B3LYP/6-31G(d) and TD-B3LYP/6-31G(d) level of theories. The absorption spectra have been computed with and without solvent. The calculated absorption spectra in ethanol, acetonitrile, and methanol are in good agreement with experimental evidences. The absorption spectra are red shifted compared to System1. On the basis of electron injection and electronic coupling constant, we have shed light on the nature of different sensitizers. The coplanarity between the benzene near anchoring group having LUMO and the bridge (N-N) is broken in System6 and System7 that would hamper the recombination process. The electron injection of System2-System10 is superior to System1. The highest electronic coupling constant has been observed for System6 that followed the System7 and System8. The light-harvesting efficiency of all the sensitizers enlarged in acetonitrile and ethanol. The long-range-corrected functional (LC-BLYP), Coulomb-attenuating method (CAM-B3LYP), and BH and HLYP functional underestimate the excitation energies while B3LYP is good to reproduce the experimental data. Moreover, we have investigated the effect of cyanoacetic acid as anchoring group on the electron injection. © 2012 Springer-Verlag.
Original languageEnglish (US)
Pages (from-to)1-10
Number of pages10
JournalTheoretical Chemistry Accounts
Issue number3
StatePublished - Mar 14 2012
Externally publishedYes

Bibliographical note

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.


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