Journal of Solid State Physics / 2013 / Article / Tab 3

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 occupationChargeBondOP

ClI1.4606a2.6716a2.8678aCl–N 0.8105a
1.5438b3.6228b1.8333b0.7402b
1.8613d5.5367d−0.3980d

ClII1.5858a3.3345a2.0796aCl–Si0.5785a
0.4235b
1.8612d5.5369d−0.3982d

Pt0.4112a0.6170a1.9754a6.9965aPt–Si
0.4387b0.5974b1.3024b7.6616b
0.2372c0.4920c1.4661c7.8045c0.1092c
0.6591d0.8921d8.5948d−0.1459d

NI1.3184a2.9864a0.6952aPt–O
1.3194b3.4380b0.2426b
1.3573c3.3924c0.2502c0.7269c
1.4273d2.1555d1.4171d

NII1.4572a3.3890a0.1537a
1.4683b4.3326b−0.8009b
1.3752c3.6591c−0.0343c
1.4586d2.3163d1.2251d

SiI0.6487a0.8423a2.5089a
0.6490b0.8736b2.4773b
0.7084c0.8433c2.4483c
0.7129d0.8252d2.4619d

SiII0.6690a0.9295a2.4014a
0.7602b0.8854b2.3544b
0.6954c0.8043c2.5002c
0.7557d0.8537d2.3906d

SiIII0.5832a0.9806a2.4362a
0.5846b0.9862b2.4292b
0.5885c0.9482c2.4632c
0.5848d0.9881d2.4271d

OI1.6135a5.3967a−1.0101a
1.6160b5.4476b−1.0635b
1.5993c5.0873c−0.6866c
1.6020d4.7942d−0.3962d

OII1.6678a5.5382a−1.2059a
1.6484b5.4856b−1.1339b
1.6066c4.8620c−0.4687c
1.6473d5.3482d−0.9955d

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.