DFT STUDIES ON THE TETRANUCLEAR CUBANE COMPLEX [Ni4(ampd)4(Cl4)]·MeCN
G. Abbas1, Mariya Al Rashida2, A. Irfan3, U. Ali Rana4, I. Shakir4
1Interdisciplinary Research Centre in Biomedical Materials COMSATS Institute of Information Technology, Lahore, Pakistan
2Forman Christian College University, Lahore, Pakistan
3King Khalid University, Abha, Saudi Arabia
4College of Engendering, King Sand university, Riyadh, Saudi Arabia
Keywords: Ni(II) cubane, 2-amino-2-methyl-2,3-propandiol, single crystal X-ray crystallography, density functional theory, time-dependent density functional theory
Abstract
Density functional theory (DFT) is used to investigate the structural properties of Ni(II) cubane [Ni4(ampdH)4Cl4]·MeCN. The structural features and ground state geometry calculations are computed at the B3LYP/6-31G* (LANL2DZ) level of theory. We shed light on the highest occupied molecular orbital and lowest unoccupied molecular orbital. The absorption spectrum is calculated using time-dependent DFT. The absorption wavelengths are calculated using different functionals, i.e., pw91pw91, B3LYP, BHandHLYP, CAM-B3LYP, LC-BLYP, and M06. The LC-BLYP is in good agreement with the experimental data.
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