A quantum study on novel azo-dyes containing a fullerene C60 unit as a smart material for optoelectronic applications
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ORIGINAL PAPER
A quantum study on novel azo-dyes containing a fullerene C60 unit as a smart material for optoelectronic applications Samaneh Bagheri Novir 1 & Mohammad Reza Aram 2 Received: 30 June 2020 / Accepted: 25 August 2020 # Springer-Verlag GmbH Germany, part of Springer Nature 2020
Abstract Quantum chemical calculations of some novel azo-dyes containing a fullerene C60 unit as a smart material have been carried out with the aims to determine their cis and trans electronic properties and to describe the change of their quantum parameters as a result of the trans/cis isomerization of these molecules. The effects of electron-withdrawing or electron-releasing groups on the Rposition of these molecules on electronic, optical, spectroscopic, and other properties of these molecules have been considered with DFT and TDDFT calculations. The obtained results of the calculations show that compounds “b” and “c” with the strongest electron-releasing groups in the R-position of these molecules, particularly the trans isomers of these compounds, with higher chemical softness, higher electrophilicity index, higher thermodynamic properties, and higher charge transfer values, have the better electronic and optical properties and therefore the better chemical reactivity compared to the other compounds. Keywords Azo-dyes . Fullerene . DFT . TDDFT . Electronic properties
Introduction Carbon is the fourth most plentiful element in the world by mass, and many of the compounds in the universe have been formed from carbon. Carbon nanomaterials, such as fullerene, carbon nanotubes (CNTs), and graphene, are one of the most important class of carbon-based materials, which have been used in many applications in materials science and nanotechnology because of their considerably chemical and physical properties such as their unique structures and properties, shape, size, surface chemistry, dimension, molecular interaction, thermal stability, electron transport, stability, optical, electronic, and mechanical properties [1–8]. Carbon nanomaterials could be classified into smart materials, which could be reacted to a particular irritant, due to their electrical conductivity, high mechanical strength, electrochemical sensing, and actuation properties. Carbon nanotubes, through microwave irradiation by conversion of electromagnetic energy
* Samaneh Bagheri Novir [email protected]; [email protected] 1
Iranian Center for Quantum Technologies (ICQTs), Tehran, Iran
2
Nuclear Science and Technology Research Institute (NSTRI), Tehran, Iran
into mechanical vibration, can be heated. Also, fullerene, C60, through absorption of electromagnetic waves, such as UV and microwave, releases heat to environments because of its resonant responses to the wave involving phonon–phonon scattering and electron–phonon scattering [1, 2, 9–12]. Fullerene is one of the best molecular electron-acceptor groups able to partake in charge transfer (CT) phenomena and Förster resonance energy transfer (FRET) both in solution and the solid state. Therefor
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