DFT studies on the tetranuclear cubane complex [Ni4(ampd)4(Cl4)]·MeCN

被引：0
作者：
G. Abbas
A. Mariya-al-Rashida
U. Ali Irfan
I. Rana
机构：
[1] COMSATS Institute of Information Technology Lahore,Interdisciplinary Research Centre in Biomedical Materials
[2] Forman Christian College University,Department of Chemistry
[3] King Khalid University,Department of Chemistry, Faculty of Science
[4] King Sand university,Deanship of Scientific Research, College of Engendering
来源：
Journal of Structural Chemistry | 2014年 / 55卷
关键词：
Ni(II) cubane; 2-amino-2-methyl-2,3-propandiol; single crystal X-ray crystallography; density functional theory; time-dependent density functional theory;
D O I：
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中图分类号：
学科分类号：
摘要：
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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页码：30 / 37
页数：7
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