In the present work the influence of different axial ligands on reactivity of some selected Pt(IV) complexes with anticancer activities are investigated in both gas and solvent phases using Density Functional Theory (DFT) calculations. Calculated geometries of the complexes are in good agreement with their available X-ray data. The reactivity descriptors such as hardness, chemical potential and electrophilicity are calculated to measure stability and reactive nature of the complexes. It has been interesting to observe that the increase in the number of carbon chain of carboxylato axial ligand has no influence on reactivity of Pt(IV) complexes. Multiple linear regression analyses are performed to build Quantitative Structure Property Relationship (QSPR) models using DFT and molecular mechanics (MM+) based descriptors in gas and solvent phases. Chemical potential is found to be the most significant single descriptor to measure reduction potential of Pt(IV) complexes giving 87% correlation with experimental data. While gas phase derived descriptors are not statistically significant, inclusion of solvent medium increases the correlation of each descriptor with reduction potential and hydrophobicity of the complexes.

在本工作中，使用密度泛函理论（DFT）计算研究了气相和溶剂相中不同轴向配体对某些具有抗癌活性的Pt（IV）配合物的反应性的影响。配合物的计算几何形状与其可用的X射线数据非常吻合。计算反应性描述符，例如硬度，化学势和亲电性，以测量配合物的稳定性和反应性。有趣的是，羧基轴向配体的碳链数量增加对Pt（IV）配合物的反应性没有影响。进行了多个线性回归分析，以使用气相色谱和溶剂相中的DFT和基于分子力学（MM +）的描述符建立定量结构性质关系（QSPR）模型。发现化学势是衡量Pt（IV）配合物还原势的最重要的单一描述子，与实验数据相关性为87％。尽管气相衍生的描述子在统计上不显着，但溶剂介质的加入增加了每个描述子与复合物的还原电位和疏水性的相关性。