International Journal of Computational and Theoretical Chemistry

Volume 8, Issue 2, December 2020

  • 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 dependent... Show More
  • 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 ... Show More