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Exploring the opto-electronic and charge transfer nature of F-BODIPY derivatives at molecular level: A theoretical perspective

Chaudhry, Aijaz Rasool and Muhammad, Shabbir and Ul Haq, Bakhtiar and Laref, A. and Shaari, A. and Gilani, Mazhar Amjad (2019) Exploring the opto-electronic and charge transfer nature of F-BODIPY derivatives at molecular level: A theoretical perspective. Chemical Physics, 527 . p. 110488. ISSN 0301-0104

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Official URL: http://dx.doi.org/10.1016/j.chemphys.2019.110488


The goal of current work is to investigate the effect of ethyl group on the electronic, photo-physical and charge transport properties of F-BODIPY, which has been explored at the molecular level after substituting ethyl group at two position of F-BODIPY molecule. In current study; optical, electronic and charge transfer properties for F-BODIPY derivatives (Comp_1, Comp_2 and Comp_3) have been theoretically investigated. All the molecules have been optimized at the ground (S0) and first excited (S1) states using density functional theory (DFT) and time dependent DFT (TD- DFT) with the hybrid functional/basis set (B3LYP /6-31G**), respectively. Effect of ethyl groups at two different positions on the electronic, optical and charge transport properties of 5,5-difluoro-1,37,9-tetramethyloctahydro-1H,5H-514-dipyrrolo[1,2-c:2′,1′-f] [1–3] diazaborinine (Comp_1) as parent molecule has been studied at molecular level. The introduction of ethyl at two positions in Comp_1 led to a red shifted absorption spectra in comparison with parent molecule in the violet region. Various properties of interest such as highest occupied molecular orbitals (HOMO), lowest unoccupied molecular orbitals (LUMO), vertical electron affinity (EAv), adiabatic electron affinity (EAa), vertical ionization potential (IPv), adiabatic ionization potential (IPa), electron reorganization energies (λe) and hole reorganization energies (λh) were explored. Additionally, global reactivity descriptors e.g. electronic chemical potential (μ), electronegativity (χ), Electrophilicity (ω), hardness (η), softness (S) and electrophilicity index (ωi) have been calculated theoretically.

Item Type:Article
Uncontrolled Keywords:Electron affinity, Molecular level
Subjects:Q Science > QC Physics
ID Code:89422
Deposited By: Widya Wahid
Deposited On:22 Feb 2021 09:47
Last Modified:22 Feb 2021 09:47

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