Skip to Main content Skip to Navigation
Journal articles

New zinc phthalocyanine derivatives for nitrogen dioxide sensors: A theoretical optoelectronic investigation

Abstract : Zinc-phthalocyanines ZnPc derivatives including quinoleinoxy groups have been studied through DFT calculations. The most stable geometries were characterized for the unsubstituted to the tetra substituted ZnPcs. The energy gap decreased from 2.146 eV for ZnPc to 2.050 eV for ZnPcR4, in agreement with the experimental trend, and indicating the reliability of the electrochemical evaluation of LUMO and HOMO energy levels. Optical transitions computed at the CAM-B3LYP-D3 with triple zeta basis sets were found to be in good agreement with experimental values for both the B and Q bands. Subsequently, structures were also characterized for NO2 adsorbed complexes, in order to assess the potential role of ZnPc as a NO2 sensor. A clear sigma bonding chemisorption of NO2 on Zn atom is observed for all derivatives, followed by a charge transfer from the π Pc conjugated system to the Zn-NO2 moiety. More importantly, after NO2 chemisorption on ZnPc derivative a remarkable red-shift is observed in the optical spectra, particularly for NO2/ZnPcR4 complex, thus offering a good index to detect the binding of NO2. The optical spectra and the vibrational spectra can therefore be used to detect the presence of NO2 and ZnPc derivatives show appropriate properties to constitute good NO2 sensors.
Document type :
Journal articles
Complete list of metadatas

https://hal-univ-lyon1.archives-ouvertes.fr/hal-02285865
Contributor : Marie-Gabrielle Chautard <>
Submitted on : Friday, September 13, 2019 - 10:47:27 AM
Last modification on : Thursday, October 15, 2020 - 8:54:05 AM

Identifiers

Collections

Citation

M. Chaabene, B. Gassoumi, Pierre Mignon, R. Ben Chaabane, Abdul-Rahman Allouche. New zinc phthalocyanine derivatives for nitrogen dioxide sensors: A theoretical optoelectronic investigation. Journal of Molecular Graphics and Modelling, Elsevier, 2019, 88, pp.174-182. ⟨10.1016/j.jmgm.2019.01.008⟩. ⟨hal-02285865⟩

Share

Metrics

Record views

46