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

Table 1

Calculated hydrogen-bond distances (d_O⋯H, Å), hydrogen-bond angles (A_O⋯H-O, degree), and dipole moment (𝐷, debye) for single EG and EG + 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; DFTD	MO62X	MO6	B3LYP	HF
EG	𝐷	2.46	2.35	2.36	2.35	2.35	2.33	2.34
EG + 1 water complex (GD)	dO⋯H,; O11⋯H10	1.93	1.91	1.89	1.94	1.95	1.92	2.04
	AO⋯H,; O11⋯H10–O4	174.48	175.33	176.70	160.81	159.87	176.19	178.05
	𝐷	4.47	4.26	4.20	4.42	4.50	3.97	4.09
EG + 1 water complex (WD)	dO⋯H,; O1⋯H11	1.93	1.89	1.89	1.96	1.92	1.90	2.03
	AO⋯H,; O1⋯H11–O12	153.39	158.14	154.63	144.61	151.63	162.56	163.87
	𝐷	2.46	2.35	2.36	2.35	2.35	2.33	2.34
EG + 2 water complex	dO⋯H,; O11⋯H10	1.93	1.90	1.89	1.91	1.94	1.93	2.05
	dO⋯H,; O14⋯H5	1.94	1.91	1.89	1.93	1.94	1.94	2.05
	AO⋯H,; O11⋯H10–O4	178.40	177.47	174.49	177.35	164.04	173.9	177.04
	AO⋯H,; O14⋯H5–O1	176.84	178.56	178.65	165.84	163.49	173.47	176.47
	𝐷	2.57	2.48	2.49	2.81	2.60	2.03	1.94
EG dimer	dO⋯H,; O1⋯H15	1.88	1.88	1.85	1.90	1.91	1.90	2.03
	AO⋯H,; O1⋯H15–O11	168.91	168.50	168.40	157.80	159.41	174.87	179.88
	𝐷	4.82	4.27	4.04	5.07	5.02	3.68	4.08