Faeq A.  Mohammed, Hamid  I. Abbood, 
    Electronic Structure of Vanadium Tetrachloride Di-Hydroxyl Metal Complex,
    Journal of Engineering and Applied Sciences,
    Volume 13,Issue 23,
    2018,
    Pages 9825-9830,
    ISSN 1816-949x,
    jeasci.2018.9825.9830,
    (https://makhillpublications.co/view-article.php?doi=jeasci.2018.9825.9830)
    Abstract: Electronic structure of vanadium tetrachloride di-hydroxyl metal complex is relax by using SDD-B3LYP/DFT method. The structural parameters and stretching frequencies were calculated for the complex. The excitation energy of the complex was obtained by using the TD-DFT/B3LYP method with SDD basis sets. Frontier orbitals (E<sub>HOMO</sub> and E<sub>LUMO</sub>), LUMO-HOMO energy gap, global hardness and softness were calculated to predict the activity of the complex. From the calculations of the quantum chemical parameters, vanadium tetrachloride di-hydroxyl metal complex has small energy gap with high activity to interact with enzymes.
    Keywords: Vanadium metal complex;B3LYP;SDD basis set;quantum chemical parameters;tetrachloride;parameters