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. Author manuscript; available in PMC: 2016 Jul 12.
Published in final edited form as: J Phys Chem B. 2015 Sep 4;119(37):12182–12192. doi: 10.1021/acs.jpcb.5b07115

Figure 3.

Figure 3

Constrained geometry optimized structures for [(ImH)2Zn–S(H)CH3]2+ and [(ImH)3Zn–S(H)CH3]2+ on the left and the deprotonated [(ImH)2Zn–SCH3]+ and [(ImH)3Zn–SCH3]+ complexes on the right, at S–Zn–(ImH)n angles of 95° (1st and 3rd set) and 125° (2nd and 4th set). Selected bonding parameters (in Angstroms) at the M05-2X/cc-pVDZ level of theory.