TY  - JOUR
T1  - Electronic Structure of Vanadium Tetrachloride Di-Hydroxyl Metal Complex
AU - Mohammed, Faeq A. AU - I. Abbood, Hamid 
JO  - Journal of Engineering and Applied Sciences
VL  - 13
IS  - 23
SP  - 9825
EP  - 9830
PY  - 2018
DA  - 2001/08/19
SN  - 1816-949x
DO  - jeasci.2018.9825.9830
UR  - https://makhillpublications.co/view-article.php?doi=jeasci.2018.9825.9830
KW  - Vanadium metal complex
KW  -B3LYP
KW  -SDD basis set
KW  -quantum chemical parameters
KW  -tetrachloride
KW  -parameters
AB  - 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.
ER  -