Research Article
Study of Materials for Drugs Delivery: cis-[PtCl2(NH3)2] Hydrolysis on Functionalized SiO2(100) Surfaces
Table 3
Orbital occupations, net charges, and average overlap population (OP).
| | Orbital occupation | Charge | Bond | OP | | | |
| ClI | 1.4606a | 2.6716a | | 2.8678a | Cl–N | 0.8105a | 1.5438b | 3.6228b | | 1.8333b | 0.7402b | — | — | | — | — | 1.8613d | 5.5367d | | −0.3980d | — |
| ClII | 1.5858a | 3.3345a | | 2.0796a | Cl–Si | 0.5785a | — | — | | — | 0.4235b | — | — | | — | — | 1.8612d | 5.5369d | | −0.3982d | — |
| Pt | 0.4112a | 0.6170a | 1.9754a | 6.9965a | Pt–Si | — | 0.4387b | 0.5974b | 1.3024b | 7.6616b | — | 0.2372c | 0.4920c | 1.4661c | 7.8045c | 0.1092c | 0.6591d | 0.8921d | 8.5948d | −0.1459d | — |
| NI | 1.3184a | 2.9864a | — | 0.6952a | Pt–O | — | 1.3194b | 3.4380b | — | 0.2426b | — | 1.3573c | 3.3924c | — | 0.2502c | 0.7269c | 1.4273d | 2.1555d | — | 1.4171d | — |
| NII | 1.4572a | 3.3890a | — | 0.1537a | | | 1.4683b | 4.3326b | — | −0.8009b | | | 1.3752c | 3.6591c | — | −0.0343c | | | 1.4586d | 2.3163d | — | 1.2251d | | |
| SiI | 0.6487a | 0.8423a | — | 2.5089a | | | 0.6490b | 0.8736b | — | 2.4773b | | | 0.7084c | 0.8433c | — | 2.4483c | | | 0.7129d | 0.8252d | — | 2.4619d | | |
| SiII | 0.6690a | 0.9295a | — | 2.4014a | | | 0.7602b | 0.8854b | — | 2.3544b | | | 0.6954c | 0.8043c | — | 2.5002c | | | 0.7557d | 0.8537d | — | 2.3906d | | |
| SiIII | 0.5832a | 0.9806a | — | 2.4362a | | | 0.5846b | 0.9862b | — | 2.4292b | | | 0.5885c | 0.9482c | — | 2.4632c | | | 0.5848d | 0.9881d | — | 2.4271d | | |
| OI | 1.6135a | 5.3967a | — | −1.0101a | | | 1.6160b | 5.4476b | — | −1.0635b | | | 1.5993c | 5.0873c | — | −0.6866c | | | 1.6020d | 4.7942d | — | −0.3962d | | |
| OII | 1.6678a | 5.5382a | — | −1.2059a | | | 1.6484b | 5.4856b | — | −1.1339b | | | 1.6066c | 4.8620c | — | −0.4687c | | | 1.6473d | 5.3482d | — | −0.9955d | | |
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cis-[PtCl2(NH3)2]/silica-NH2 system, cis-[PtCl(NH3)2]+/silica-NH2 system. cis-[Pt(NH3)2]2+/silica-NH2 system, isolated silica-NH2, or isolated cisplatin.
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