Abstract
The geometric structure of azido Pt(IV) compounds containing picoline was calculated by using density functional theory(DFT) at the LSDA/SDD level. The ESP distribution shows the possible reaction sites of the compounds. In addition, the frequency calculation results assigned the infrared spectra of these compounds, and specified important stretching and bending vibrations. The HOMO-LUMO energy gaps of these compounds are also calculated to explain the charge transfer of the molecules. The distribution of Mulliken charges and natural atomic charges of these atoms is also calculated. Natural bond orbital(NBO) analysis explains the intramolecular interactions and their electron density.
Highlights
Metal platinum therapy is usually a cancer treatment plan including cisplatin [1], carboplatin [2, 3] and oxaliplatin [4]
We found that the Local Spin Density Approximation (LSDA) functional method has small errors with the experimental values on the key bond length data of Pt-N(N3), Pt-O(OH) and N(N3)-N(N3)
All calculation results are obtained at the local spin-density approximation(LSDA) [37, 38] & Stuttgart/ Dresden and D95 ECPs(SDD) [39, 40] level of the density functional theory (DFT) method in Gaussian 16 [41] software
Summary
Metal platinum therapy is usually a cancer treatment plan including cisplatin [1], carboplatin [2, 3] and oxaliplatin [4]. As a new type of anti-tumor platinum drug, Pt(IV) compounds containing azido have excellent stability in the dark, and they involve the release of azido groups and the production of reactive Pt(II) reactants after being irradiated [17, 18]. In addition after these compounds have been developed, they can obviously overcome the easy-to-reducible properties of diiodide Pt(IV) compounds [19]. The HOMO-LUMO orbital, natural bond orbital (NBO) and charge distribution of the compounds are analyzed
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