Table 3. Structural Parameters and NBO Analysis for IMHB in UV-CB at the M062X/6-311++G(d,p) Level.

				NBOa
IMHB	r(O–H), Å	r(O–H···O), Å	∠(O–H···O), deg	ϕi	ϕj	ΔEij(2)
O–H···Ob	1.004	2.517	141.7	O	σ*O–H	30.19
O–H···Oc	0.997	2.661	148.6	O	σ*O–H	41.69

^aNBO donor orbitals ϕ_i; acceptor orbitals ϕ_i, and their corresponding second-order interaction energies ΔE_ij⁽²⁾ in kcal/mol.

^bO–H···O formed between the UV-C group and one of the NBA groups.

^cO–H···O in the UV-C group.