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

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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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Authors and Affiliations

  1. Interdisciplinary Research Centre in Biomedical Materials, COMSATS Institute of Information Technology Lahore, Lahore, Pakistan

    G. Abbas

  2. Department of Chemistry, Forman Christian College University, Lahore, Pakistan

    Mariya-al-Rashida

  3. Department of Chemistry, Faculty of Science, King Khalid University, Abha, Saudi Arabia

    A. Irfan

  4. Deanship of Scientific Research, College of Engendering, King Sand university, Riyadh, Saudi Arabia

    U. Ali Rana & I. Shakir

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  1. G. Abbas
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  2. Mariya-al-Rashida
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  3. A. Irfan
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  4. U. Ali Rana
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Correspondence to G. Abbas.

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Original Russian Text © 2014 G. Abbas, Mariya-al-Rashida, A. Irfan, U. Ali Rana, I. Shakir.

The text was submitted by the authors in English. Zhurnal Strukturnoi Khimii, Vol. 55, No. 1, pp. 36–42, January–February, 2014.

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Abbas, G., Mariya-al-Rashida, Irfan, A. et al. DFT studies on the tetranuclear cubane complex [Ni4(ampd)4(Cl4)]·MeCN. J Struct Chem 55, 30–37 (2014). https://doi.org/10.1134/S0022476614010053

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