. 2017 Dec 19;9(5):1358–1367. doi: 10.1039/c7sc05167k

Table 3. NCI interaction critical points ((+/–)ρ_ICP) representing the intra-host and host–guest noncovalent interactions in complex PPi@OH-C3-NAR, PPi@Cy-NAR.

Complex	Noncovalent interactions	(–)ρ_ICP	Complex	Noncovalent interactions	(–)ρ_ICP
Complex	Intra-host ^a	(–)ρ_ICP	Complex	Intra-host ^a	(–)ρ_ICP
PPi@OH-C3-NAR	O–H···OH	–0.0343	PPi@Cy-NAR	O–H···OH	–0.0341
	O–H···OH	–0.0153		O–H···OH	–0.0151
	N⁺–H···OH	–0.0286		N⁺–H···OH	–0.0170
	Total	–0.0782		Total	–0.0662

Complex	Noncovalent interactions	(–)ρ_ICP	Complex	Noncovalent interactions	(–)ρ_ICP
Complex	Host–guest ^a	(–)ρ_ICP	Complex	Host–guest ^a	(–)ρ_ICP
PPi@OH-C3-NAR	O–H···^–O–P (5)	–0.0454	PPi@Cy-NAR	O–H···^–O–P (2)	–0.0398

^aThe high densities (i.e., 0.005 < ρ(r) < 0.05 au) associated with these NCI interactions are consistent with their strong noncovalent character and indicative of attractive bonding interactions.

Table 3. NCI interaction critical points ((+/–)ρICP) representing the intra-host and host–guest noncovalent interactions in complex PPi@OH-C3-NAR, PPi@Cy-NAR.

Table 3. NCI interaction critical points ((+/–)ρ_ICP) representing the intra-host and host–guest noncovalent interactions in complex PPi@OH-C3-NAR, PPi@Cy-NAR.