@article{MAKHILLJEAS2018132317193,
    title = {Electronic Structure of Vanadium Tetrachloride Di-Hydroxyl Metal Complex},
    journal = {Journal of Engineering and Applied Sciences},
    volume = {13},
    number = {23},
    pages = {9825-9830},
    year = {2018},
    issn = {1816-949x},
    doi = {jeasci.2018.9825.9830},
    url = {https://makhillpublications.co/view-article.php?issn=1816-949x&doi=jeasci.2018.9825.9830},
    author = {Faeq A. and},
    keywords = {Vanadium metal complex,B3LYP,SDD basis set,quantum chemical parameters,tetrachloride,parameters},
    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.}
    }