An ab initioand AIM investigation into the hydration of 2-thioxanthine

BMC Chemistry

Table 5 Electron density topological properties at the BCP of the X--H^...Y H-bonds in the 2TX^...H₂O complexes.

complexes	interactions	ρ	∇²ρ	ε	Δr_H	Δr_Y	Δr_H+Δr_Y
I	N(1)--H^...O	0.0269	0.1009	0.0495	0.9885	1.0125	2.001
	O--H^...O	0.0206	0.0840	0.0205	0.702	0.8135	1.5155
II	N(7)--H^...O	0.0316	0.0877	0.0920	1.0914	1.0952	2.1866
	O--H^...O	0.0224	0.0741	0.1277	0.3525	0.9298	1.2823
III	N(3)--H^...O	0.0178	0.0669	0.0860	0.9108	1.0213	1.9321
	O--H^...O	0.0129	0.0446	0.1155	0.6701	1.0385	1.7086
IV	C--H^...O	0.0101	0.0405	2.1209	0.4934	0.4889	0.9823
	O--H^...O	0.0218	0.0764	0.0304	0.657	0.9505	1.6075
V	N(1)--H^...O	0.0306	0.1198	0.0308	1.0878	1.0732	2.161
	O--H^...S	0.0170	0.0489	0.0333	0.6224	0.6248	1.2472
VI	N(3)--H^...O	0.0335	0.1292	0.0308	1.0782	1.109	2.1872
	O--H^...S	0.0171	0.0486	0.0348	0.6271	0.5859	1.213
VII	C--H^...O	0.0156	0.0585	0.0317	0.9145	0.7611	1.6756

Electron Density (ρ), Laplacian (∇²ρ), Ellipticity (ε), the difference of atomic radius (Δr) between monomer and H-bonded complexes. All units are atomic units.

ISSN: 2661-801X