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. Author manuscript; available in PMC: 2012 Apr 6.
Published in final edited form as: Cryst Growth Des. 2011 Apr 6;11(4):959–963. doi: 10.1021/cg2001859

Figure 4.

Figure 4

Optimized DFT geometries of [H3L(NO3)]2+ showing two binding modes (a and b) obtained at the M06-2X/6-31G(d,p) level of theory. (a) Each of the three oxygen atoms in NO3− is hydrogen-bonded to the ligand (bond distance = 2.85 Å), yielding a C3-symmetric structure; (b) a single oxygen atom in NO3− is hydrogen-bonded via three hydrogen bonds (average bond distance = 2.70 Å).