Stability Analysis and Frontier Orbital Study of Different Glycol and Water Complex

Table 2

Calculated hydrogen-bond distances (d_O⋯H, Å), hydrogen-bond angles (A_O⋯H, degree), and dipole moment (𝐷, debye) for single DEG and DEG + 𝑛_𝑤 water complex (𝑛_𝑤 = 1, 2) using 6-31++G(d,p) basis set and various methods.

System	Parameters	Methods
		MP2	WB97XD	B3LYP; DFT-D	MO62X	MO6	B3LYP	HF
DEG	𝐷	1.14	0.96	1.05	0.97	1.04	1.02	0.93
DEG + 1 water complex (GD)	dO⋯H,; O18⋯H17	1.94	1.90	1.88	1.94	1.93	1.92	2.04
	AO⋯H,; O18⋯H17–O7	172.60	172.47	174.51	159.06	163.90	177.25	177.37
	𝐷	3.64	3.48	3.59	3.33	3.47	3.52	3.32
DEG + 1 water complex (WD)	dO⋯H,; O7⋯H18	1.91	1.88	1.86	1.90	1.91	1.90	2.02
	AO⋯H,; O7⋯H18–O19	160.25	162.39	162.09	152.65	154.61	164.61	166.90
	𝐷	1.88	1.59	1.69	1.91	1.78	1.53	1.58
DEG + 2 water complex	dO⋯H,; O6⋯H23	1.91	1.89	1.86	1.90	1.90	1.89	2.02
	dO⋯H,; O7⋯H18–O19	1.91	1.89	1.86	1.90	1.90	1.89	2.02
	AO⋯H,; O6⋯H23–O22	160.32	165.19	162.1	152.74	154.93	164.35	166.27
	AO⋯H,; O7⋯H18–O19	160.31	165.30	162.05	152.74	154.94	164.43	166.26
	𝐷	0.92	3.58	0.91	0.06	0.31	1.66	1.92
DEG dimer complex	dO⋯H,; O24⋯H16	2.08	2.07	2.04	2.09	2.07	2.04	2.11
	dO⋯H,; O7⋯H33	2.08	1.96	2.04	2.09	2.07	2.04	2.02
	AO⋯H,; O24⋯H16–O6	154.38	156.89	152.57	147.54	151.83	167.59	150.66
	AO⋯H,; O7⋯H33–O23	154.37	157.17	152.58	147.53	151.78	167.58	173.49
	𝐷	0.84	1.57	0.80	0.58	0.62	1.50	1.49