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
	𝑠	𝑝	𝑑
ClI	1.4606^a	2.6716^a		2.8678^a	Cl–N	0.8105^a
	1.5438^b	3.6228^b		1.8333^b		0.7402^b
	—	—		—		—
	1.8613^d	5.5367^d		−0.3980^d		—
ClII	1.5858^a	3.3345^a		2.0796^a	Cl–Si	0.5785^a
	—	—		—		0.4235^b
	—	—		—		—
	1.8612^d	5.5369^d		−0.3982^d		—
Pt	0.4112^a	0.6170^a	1.9754^a	6.9965^a	Pt–Si	—
	0.4387^b	0.5974^b	1.3024^b	7.6616^b		—
	0.2372^c	0.4920^c	1.4661^c	7.8045^c		0.1092^c
	0.6591^d	0.8921^d	8.5948^d	−0.1459^d		—
NI	1.3184^a	2.9864^a	—	0.6952^a	Pt–O	—
	1.3194^b	3.4380^b	—	0.2426^b		—
	1.3573^c	3.3924^c	—	0.2502^c		0.7269^c
	1.4273^d	2.1555^d	—	1.4171^d		—
NII	1.4572^a	3.3890^a	—	0.1537^a
	1.4683^b	4.3326^b	—	−0.8009^b
	1.3752^c	3.6591^c	—	−0.0343^c
	1.4586^d	2.3163^d	—	1.2251^d
SiI	0.6487^a	0.8423^a	—	2.5089^a
	0.6490^b	0.8736^b	—	2.4773^b
	0.7084^c	0.8433^c	—	2.4483^c
	0.7129^d	0.8252^d	—	2.4619^d
SiII	0.6690^a	0.9295^a	—	2.4014^a
	0.7602^b	0.8854^b	—	2.3544^b
	0.6954^c	0.8043^c	—	2.5002^c
	0.7557^d	0.8537^d	—	2.3906^d
SiIII	0.5832^a	0.9806^a	—	2.4362^a
	0.5846^b	0.9862^b	—	2.4292^b
	0.5885^c	0.9482^c	—	2.4632^c
	0.5848^d	0.9881^d	—	2.4271^d
OI	1.6135^a	5.3967^a	—	−1.0101^a
	1.6160^b	5.4476^b	—	−1.0635^b
	1.5993^c	5.0873^c	—	−0.6866^c
	1.6020^d	4.7942^d	—	−0.3962^d
OII	1.6678^a	5.5382^a	—	−1.2059^a
	1.6484^b	5.4856^b	—	−1.1339^b
	1.6066^c	4.8620^c	—	−0.4687^c
	1.6473^d	5.3482^d	—	−0.9955^d

acis-[PtCl₂(NH₃)₂]/silica-NH₂ system, bcis-[PtCl(NH₃)₂]⁺/silica-NH₂ system.
ccis-[Pt(NH₃)₂]²⁺/silica-NH₂ system, disolated silica-NH₂, or isolated cisplatin.