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. 2017 Dec 18;2(12):9057–9066. doi: 10.1021/acsomega.7b01485

Table 2. Hydrogen-Bonding Interactions (Å) for the Complexes of L with Fluoride and Sulfate Calculated with DFT at the M06-2X/6-31G(d,p) Level of Theory.

[LF]
[L(SO4)]2–
D–H···A D···A (Å) D–H···A D···A (Å)
N20–H···F 2.831 N22–H···O78 2.906
N31–H···F 2.710 N31–H···O78 2.729
N22–H···F 2.817 N20–H···O79 2.899
N33–H···F 2.720 N29–H···O79 2.729
N24–H···F 2.852 N24–H···O80 2.903
N29–H···F 2.692 N33–H···O80 2.728