Journal of Engineering and Applied Sciences
ISSN: Online 1818-7803ISSN: Print 1816-949x
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 (EHOMO and ELUMO), 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.
How to cite this article:
Faeq A. Mohammed and Hamid I. Abbood. Electronic Structure of Vanadium Tetrachloride Di-Hydroxyl Metal Complex.
DOI: https://doi.org/10.36478/jeasci.2018.9825.9830
URL: https://www.makhillpublications.co/view-article/1816-949x/jeasci.2018.9825.9830