. 2018 Jan 10;3(1):302–313. doi: 10.1021/acsomega.7b01034

Table 2. Theoretical Values of Metric Parameters of the Intermolecular H-Bonds Forming the Eight-Member Ring in the DN^–·nH₂O Complexes,^a Where n = 2, 3, 4, and 5^b.

	n = 2	n = 3	n = 4	n = 5
distance R, angle ∠
R(O···O_w1), Å (∠OHO_w1, deg)	2.892 (169.8)	2.704 (175.5)	2.658 (176.5)	2.686 (175.8)
R(O···O_w2), Å (∠OHO_w2, deg)	2.713 (173.6)	2.789 (174.1)	2.902 (165.2)	2.922 (164.0)
R(O_w1···O_w2), Å (∠O_w1H_wO_w2, deg)	2.971 (157.4)	2.890 (155.6)	2.944 (149.4)	2.946 (150.0)
vibration
σ(H_w–O_w1–H_w), cm^–1^c	1717 (71)	1682 (174)^d	1671 (150)	1671 (92)
σ(H_w-O_w2-H_w), cm^–1	1690 (278)	1737 (77)	1730 (73)^d	1726 (68)
ω(H_w-O_w1-H_w), cm^–1	738 (136)	902 (181)	939 (127)	901 (126)
ω(H_w-O_w2-H_w), cm^–1	939 (87)	823 (177)	816 (157)^d	801 (202)

Harmonic frequencies and IR intensities of the selected vibrations. σ and ω denote the bending and wagging vibrations, respectively.

IR intensities (kM mol^–1) are given in parentheses.

Strongly coupled to σ(H_w–O_w3–H_w).

Table 2. Theoretical Values of Metric Parameters of the Intermolecular H-Bonds Forming the Eight-Member Ring in the DN–·nH2O Complexes,a Where n = 2, 3, 4, and 5b.