Effect of Substituents on Electronic Structure and Photophysical Properties of Re(I)(CO)3Cl(R-2, 2’-Bipyridine) Complex: DFT/TDDFT Study
Dereje Fedasa,
Dunkana Negussa,
Alemu Talema
Issue:
Volume 8, Issue 2, December 2020
Pages:
27-39
Received:
5 March 2020
Accepted:
24 March 2020
Published:
11 November 2020
Abstract: The electronic structure, absorption and emission spectra, as well as phosphorescence efficiency of Re(I) tricarbonyl complexes of a general formula fac-[Re(I)(CO)3(L)(R-N^N)](L = Cl; N^N = 2, 2’-bipyridine; R = -H, 1; -NO2, 2; -PhNO2, 3; -NH2, 4; -TPA (triphenylamine), 5) were investigated by using density functional theory(DFT) and time dependents density functional theory (TDDFT) methods. The calculated results reveal that introductions of the Electron with drawing group (EWG) and Electron donating group (EDG) on the R position of 2, 2’-bipyridine ligand. When EWG (-NO2 and -PhNO2) are introduced into complex 2 and 3, the lowest energy absorption and emission bands are red shifted compared with that of complex 1. On the contrary, the introduction of the EDG (-NH2 and -TPA) in complex 4 and 5 cause corresponding blue shifted. The solvent effect on absorption and emission spectrum indicates that the lowest energy absorption and emission bands have red shifts with the decrease of solvent polarity. The electronic affinity (EA), ionization potential (IP) and reorganization energy (λ) results show that complex 5 is suitable to be used as an emitter in phosphorescence organic light emitting diodes (PHOLEDs). Meanwhile the emission quantum yield of complex 5 is possibly higher than that of other complexes.
Abstract: The electronic structure, absorption and emission spectra, as well as phosphorescence efficiency of Re(I) tricarbonyl complexes of a general formula fac-[Re(I)(CO)3(L)(R-N^N)](L = Cl; N^N = 2, 2’-bipyridine; R = -H, 1; -NO2, 2; -PhNO2, 3; -NH2, 4; -TPA (triphenylamine), 5) were investigated by using density functional theory(DFT) and time dependent...
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Copper Oxide Nanoparticles: Reactive Oxygen Species Generation and Biomedical Applications
Sadaf Sarfraz,
Akmal Javed,
Shahzad Sharif Mughal,
Muzammil Bashir,
Abdul Rehman,
Sajida Parveen,
Anam Khushi,
Muhammad Kamran Khan
Issue:
Volume 8, Issue 2, December 2020
Pages:
40-46
Received:
22 June 2020
Accepted:
3 November 2020
Published:
19 November 2020
Abstract: Copper oxide is a p-type semiconductor which has many applications in a different field. Copper oxide has excellent applications as an antioxidant, antibacterial, and antitumor or anticancer. Copper oxide nanoparticle combines with the cell membrane and enters into a cell; generate reactive oxygen specie (ROS), which causes oxidative stress in the cell. Oxidative stress leads to metastasis, cancer proliferation, apoptosis, DNA damage, cytotoxicity, and unregulated cell signaling. Hydroxyl free radical generated by Nanoparticles, combined with DNA and yield 8-hydroxyl-2-deoxyguanosine (8-OHdG), resultantly DNA is damaged. CuO nanoparticle shows antibacterial activity on different bacterial strains such as staphylococcus aureus, bacillus circulens BP2, Escherichia coli, and P. aeruginosa. Recently, CuO nanoparticles have applications in the detection of Cholesterol, lactate biosensor, DNA sequencing of microbe, and anti-HIV drug analysis. There is specialized CuO nanoparticle such as Glucose sensor, Hydrogen peroxide sensor, Immunosensor, Dopamine sensor for the detection of the different biomolecule. ROS generated by CuO nanoparticle causes toxicity, which leads to cell death. There is a fascinating area of research against tumors by nanoparticle use because of its antitumor nature. Metal nanoparticle exhibits anticancer activity due to physicochemical properties as antioxidant action or use of external stimuli. Free radical which are produced by the metal nanoparticle, kill cancer cells.
Abstract: Copper oxide is a p-type semiconductor which has many applications in a different field. Copper oxide has excellent applications as an antioxidant, antibacterial, and antitumor or anticancer. Copper oxide nanoparticle combines with the cell membrane and enters into a cell; generate reactive oxygen specie (ROS), which causes oxidative stress in the ...
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