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

Table 4

Calculated hydrogen-bond distances (d_O⋯H, Å), hydrogen-bond angles (A_O⋯H, degree), dipole moment (𝐷, debye) for DPG molecule and DPG + 𝑛_𝑤 water complex (𝑛_𝑤 = 1, 2, 3), DPG dimer, and water dimer using 6-31++G(d,p) basis set and various methods.

System	Parameters	Methods
		MP2	WB97XD	B3LYP; DFTD	MO62X	MO6	B3LYP	HF
DPG	D	5.01	4.47	4.46	4.40	4.30	4.43	4.69
DPG + 1 water complex (GD)	dO⋯H,; O24...H21	1.93	1.90	1.88	1.91	1.93	1.93	2.05
	AO⋯H,; O24⋯H21–O20	178.60	176.25	175.19	176.23	164.79	174.44	177.44
	D	5.48	4.67	4.62	5.23	5.75	4.61	5.00
DPG + 1 water complex (WD)	dO⋯H,; O22⋯H24	1.90	1.88	1.86	1.91	1.91	1.90	2.03
	AO⋯H,; O22⋯H24–O25	162.78	166.07	161.8	151.04	155.18	167.98	171.36
	D	4.03	4.17	3.68	2.99	3.17	4.29	4.99
DPG + 2 water complex	dO⋯H,; O22⋯H24	1.90	1.89	1.86	1.92	1.91	1.90	2.03
	dO⋯H,; O20⋯H28	1.90	1.89	1.86	1.92	1.91	1.90	2.03
	AO⋯H,; O22⋯H24–O25	162.54	161.59	161.55	149.65	154.93	167.89	170.64
	AO⋯H,; O20⋯H28–O27	162.54	161.60	161.68	149.66	154.94	167.88	170.64
	D	4.65	4.21	4.18	2.45	3.29	5.47	6.04
DPG dimer	dO⋯H,; O43⋯H23		1.89	1.87	1.90	1.91	1.91	2.04
	AO⋯H,; O43⋯H23–O22	—	171.89	167.63	170.67	167.46	171.92	172.87
	D		7.09	5.83	6.93	7.04	5.19	5.65