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G. Abbas Mariya-al-Rashida A. Irfan U. Ali Rana I. Shakir 《Journal of Structural Chemistry》2014,55(1):30-37
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. 相似文献
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Abbas G. Hassan A. Irfan A. Mir M. Mariya-al-Rashida Wu G. 《Journal of Structural Chemistry》2015,56(1):92-101
Journal of Structural Chemistry - A novel mononuclear copper complex [Cu(NH2mpdH)(NH2mpd)2Cl] (1) is synthesized from 2-amino-2-methyl-1,3-propandiol (ampdH4). The crystal structure of (1) is... 相似文献
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