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《中国化学会会志》2017,64(8):934-939
This study evaluated the structural, electronic and thermochemical properties of an anticancer active molecule, i.e. trans‐bis‐(3‐aminoflavone)dichloridoplatinum(II) (trans‐Pt(3‐af)2Cl2; TCAP) in the gas and solution phases. The polarizable continuum model (PCM) model was used to perform the required calculations in five solvents with different polarities. Moreover, the dependencies of energetic aspects, structural, thermodynamic parameters and frontier orbital energies of the complex were also examined. Dependencies of the frequency shifts of u(CO), u(NH) and 195Pt Chemical shifts on the solvent dielectric were investigated by Kirkwood–Bauer–Magat equation (KBM). The energies of platinum d‐orbitals and formal electron configurations of Pt atom were calculated by natural bond analysis (NBO). 相似文献
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