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Correction: Structural characterization of gas-phase cysteine and cysteine methyl ester complexes with zinc and cadmium dications by infrared multiple photon dissociation spectroscopy

Rebecca A. Coates a, Christopher P. McNary a, Georgia C. Boles a, Giel Berden b, Jos Oomens bc and P. B. Armentrout *a
aDepartment of Chemistry, University of Utah, Salt Lake City, UT 84112, USA. E-mail: armentrout@chem.utah.edu
bRadboud University, Institute for Molecules and Materials, FELIX Laboratory, Toernooiveld 7, NL-6525ED Nijmegen, The Netherlands
cvan't Hoff Institute for Molecular Sciences, University of Amsterdam, Amsterdam, The Netherlands

Received 16th June 2017 , Accepted 16th June 2017

First published on 6th July 2017


Correction for ‘Structural characterization of gas-phase cysteine and cysteine methyl ester complexes with zinc and cadmium dications by infrared multiple photon dissociation spectroscopy’ by Rebecca A. Coates et al., Phys. Chem. Chem. Phys., 2015, 17, 25799–25808.


Although the overall conclusions of the original article remain unaffected (no experimental or theoretical IR spectra are changed, nor is any calculated thermochemistry at 0 K), the thermal corrections to the Gibbs free energy at 298 K were mistakenly overestimated. Corrected 298 K values for Tables 1 and 2 from the original manuscript are given below. Notably, only very subtle changes are found such that the relative order of all 298 K theoretically determined low-energy species remains the same for the [Zn(Cys-H)]+, [Cd(Cys-H)]+, [Zn(CysOMe-H)]+, [Cd(CysOMe-H)]+ and CdCl+(CysOMe) systems. Therefore, we have not corrected the relative energies used throughout the text.
Table 1 B3LYP,a B3P86, and MP2(full) relative free energies (kJ mol−1) at 298 K of low-lying conformers of [M(Cys-H)]+ and [M(CysOMe-H)]+b
Complex Structure Zn Cd
a Values including empirical dispersion corrections are given in parentheses. b Calculations performed at the B3LYP, B3P86, and MP2(full) levels of theory using a 6-311+G(2d,2p) basis set for Zn-containing complexes and def2TZVPP for Cd-containing complexes. Geometries and vibrational frequencies calculated at the B3LYP/6-311+G(d,p) level for Zn-containing complexes and B3LYP/def2TZVP for Cd-containing complexes. c Salt bridge between NH3+, CO2, and S groups.
[M(Cys-H)]+ [N,CO,S]tgg 0.0 (0.0), 0.0, 0.0 0.0 (0.0), 0.0, 0.0
[N,CO,S]cgg 24.4 (24.0), 24.0, 23.2 25.1 (24.9), 24.7, 25.9
[CO,S]cgg 27.8 (32.8), 31.5, 45.0 23.1 (28.5), 28.1, 33.0
[N,S]tgt 30.8 (35.1), 37.7, 38.0 27.7 (34.0), 29.8, 44.0
[CO,S]cggc 36.0 (36.9), 40.5, 42.0 30.5 (29.4), 34.9, 30.9
[N,OH,S]tgg 38.2 (36.3), 42.1, 35.2 41.7 (46.0), 44.4, 58.0
[CO,S]ctg 50.2 (54.0), 54.6, 68.5 44.8 (46.2), 46.1, 49.9
[N,CO,S]ggg 60.6 (57.7), 60.9, 58.2 55.9 (60.2), 60.0, 65.7
[N,S]cgt 63.9 (67.2), 70.2, 71.5 77.0 (86.0), 91.5, 98.7
[N,CO,S]tggg 100.5 (101.2), 101.5, 102.8 104.5 (108.8), 106.6, 112.6
[S]tgg 143.8 (150.7), 164.3, 179.9 86.3 (95.2), 100.7, 107.9
[M(CysOMe-H)]+ [N,CO,S]tgg 0.0 (0.0), 0.0, 0.0 0.0 (0.0), 0.0, 0.0
[N,CO,S]cgg 36.2 (33.4), 35.2, 36.2 37.2 (34.6), 36.0, 37.6
[N,OMe,S]tgg 43.7 (38.9), 46.3, 37.2 36.7 (32.8), 39.5, 33.2
[N,S]tgt 36.9 (41.2), 43.4, 46.5 27.0 (32.4), 31.5, 37.2
[CO,S]tgg 55.5 (61.2), 64.0, 74.1 50.7 (57.4), 57.3, 70.0
[CO,S]ctg 76.9 (77.6), 83.5, 93.6 72.3 (74.2), 77.0, 90.6
[N,S]cgt 84.3 (84.7), 89.5, 92.8 73.1 (74.5), 76.3, 82.1
[N,CO,S]tggg 102.3 (102.6), 103.3, 105.9 104.4 (104.6), 106.4, 112.7


Table 2 Relative free energies (kJ mol−1) at 298 K of low-lying CdCl+(CysOMe) conformersa
Structure B3LYPb B3P86 MP2(full)
a Calculations performed at the stated level of theory using a def2TZVPP basis set. Geometries and vibrational frequencies calculated at the B3LYP/def2TZVP level of theory. b Values including empirical dispersion corrections are given in parentheses. c Salt bridge between NH3+, CO2, and S groups.
[N,CO,S]tggg+ 0.0 (0.0) 0.0 0.0
[N,CO,S]tggg 1.1 (1.7) 1.2 1.7
[S]tcgc 17.6 (19.0) 18.2 21.5
[N,CO]tgtg 20.1 (29.3) 24.9 31.1
[N,CO]tggg 20.7 (29.2) 25.3 30.7
[N,CO]tcgg 21.2 (30.2) 25.9 31.8
[N,S]tgtg 23.4 (30.3) 26.0 33.7
[N,CO]tgtg+ 23.4 (32.8) 28.3 35.0
[CO,S]ttgc 26.0 (30.1) 26.7 31.0
[N,OMe,S]tggg+ 27.7 (22.2) 28.6 21.5
[N,OMe,S]tggg 32.2 (27.7) 33.4 26.7
[N,CO,S]cggg 38.8 (36.1) 37.9 39.2
[CO,S]ttgt 51.0 (58.8) 56.8 72.6
[CO,S]cggc 66.2 (66.8) 64.7 72.2
[CO,S]ctgt 82.5 (88.9) 87.6 104.2


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