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DOI: 10.1039/C7CP90145C (Correction) Phys. Chem. Chem. Phys., 2017, 19, 18774-18776

Correction: Experimental and theoretical investigations of infrared multiple photon dissociation spectra of glutamic acid complexes with Zn2+ and Cd2+

Georgia C. Boles a, Cameron J. Owen a, Giel Berden b, Jos Oomens bc and P. B. Armentrout *a
aDepartment of Chemistry, University of Utah, 315 S. 1400 E. Rm. 2020, Salt Lake City, Utah 84112, USA. E-mail: armentrout@chem.utah.edu
bRadboud University, Institute for Molecules and Materials, FELIX Laboratory, Toernooiveld 7c, NL-6525 ED 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

Abstract

Correction for ‘Experimental and theoretical investigations of infrared multiple photon dissociation spectra of glutamic acid complexes with Zn2+ and Cd2+’ by Georgia C. Boles et al., Phys. Chem. Chem. Phys., 2017, 19, 12394–12406.

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 free energies are given below in Tables 1 and 2 of the original article and Tables S1 and S2 given in the supplementary information. Note that only subtle changes are observed in the relative energies of [Zn(Glu-H)ACN]+ such that the relative order of all 298 K theoretically determined low-energy species remains unchanged. The CdCl+(Glu) system also exhibits small changes in its relative 298 K energies, and the minimal consequence on the theoretical conclusions drawn in the text is outlined below. Because the changes are small, we have not corrected all references to relative energies in the text. Our conclusion that the B3LYP-GD3BJ and MP2(full) levels of theory are more consistent with experimental data still holds.
Table 1 Relative free energies (298 K) of [Zn(Glu-H)ACN]+ complexesa
Structure B3LYP B3LYP-GD3BJ B3P86 MP2(full)
a Relative free energies calculated at the level of theory indicated using a 6-311+G(2d,2p) basis set.
[N,CO−,COs]-gcggt 0.0 0.0 0.0 0.0
[N,CO−,COs]-gcggc 11.8 12.4 11.6 11.5
[N,CO−,COs]-ggggt 12.8 13.7 13.0 12.7
[N,CO−,COs]-gtgtc 32.7 33.5 32.8 33.2
[CO2−,COs]-ggggt 37.8 46.9 40.0 43.7
[N,CO−,COs]-ggggc 39.4 40.8 39.2 40.1
[N,COs−,CO]-tgggt 48.2 46.7 46.6 41.4
[CO2−,COs]-ggggc 47.7 57.0 49.6 53.1
[N,CO2s−]-ttgcg 50.6 50.5 48.8 36.9
[N−,COs,CO]-tg−g+g+g+t 57.0 61.6 56.5 57.9
[N,CO−,OHs]-ggggt 52.2 49.0 55.1 45.5
[N−,COs,CO]-tg+g−g−g−t 54.2 57.4 54.9 55.1
[N,COs−,CO]-cgtgc 60.5 58.3 58.5 53.8
[N−,COs,CO]-cg−g+g+g+t 65.9 69.2 65.1 66.4
[N,CO]-gtgtc 60.4 69.2 63.5 72.8
[N−,COs,CO]-cg+g−g−g−t 66.8 70.6 65.8 67.4
[N−,COs,CO]-tggggc 68.7 71.6 69.5 69.6
[N−,COs,CO]-cggggc 72.6 76.3 72.5 72.8
[N,COs]-tgtgg 68.2 73.7 72.1 75.9

Table 2 Relative free energies (298 K) of CdCl+(Glu) complexesa
Structure B3LYP B3LYP-GD3BJ B3P86 MP2(full)
a Relative free energies calculated at the level of theory indicated using a def2-TZVPP basis set and SDD ECP for Cd.
[N,COs,CO]-tgcggt 2.8 0.0 2.2 0.0
[CO2−]-cgggtt 0.0 9.6 0.0 8.5
[CO2s−]-ccgggt 5.5 15.4 5.1 14.4
[N,COs,CO]-tggggt 8.8 5.0 7.9 4.3
[N,CO]-tgtgtt 10.8 14.7 10.0 16.8
[N,CO,COs]-tgtgtt 16.1 12.9 14.9 11.9
[CO2s−]-ccggtt 18.1 27.8 18.8 27.2
[N,CO]-tcggtt 22.2 28.0 21.8 30.0
[CO2−]-ctgcgt 26.1 33.7 26.0 30.7
[N,COs]-tgggtt 29.0 30.7 30.2 30.7
[N,COs,OH]-tggggt 33.7 29.8 35.2 29.2
[N,CO,OHs]-tg+g−g+g+t 38.5 29.2 37.9 27.6
[N,COs,OH]-ttgggt 39.3 31.3 39.2 28.3
[CO2s−]-cgcgtt 36.9 42.8 37.4 38.6
[N,COs,OH]-tgtgtt 40.3 35.9 41.0 33.2
[N,CO,OHs]-tg−g+g−g−t 43.1 34.0 43.2 31.8
[N,COs]-ttggtt 37.7 39.5 39.4 40.3
[CO2−,COs]-cgggtt 40.6 40.6 41.7 37.9
[CO2−]-cgggct 38.8 49.1 41.9 45.6
[N,CO]-tgtgct 41.4 45.7 43.1 46.2
[N,OH]-tgtgtt 47.1 48.2 48.4 48.1

Table S1 Relative free energies (298 K) of higher energy [Zn(Glu-H)ACN]+ complexesa
Structure B3LYP B3P86 MP2(full)
a Relative free energies calculated at the level of theory indicated using a 6-311+G(2d,2p) basis set.
[N−,COs,CO]-cggggc 90.0 88.7 90.9
[N,Cγ−,CO]-ttgggt 80.7 78.5 85.4
[Cδ−,CO]-cggttt 83.3 81.9 94.4
[N,COs,CO]-cggggc 87.9 88.0 88.5
[CO2−,OHs]-gcggt 87.5 92.8 88.3
[N−,CO]-tgtgtt 85.5 90.1 99.9
[N−,COs,CO]-cggggt 95.3 95.2 95.5
[N−,CO,OHs]-tggggt 91.5 93.2 85.1
[N−,CO,OHs]-tggggt 91.9 94.0 86.2
[N−,COs,OH]-tggggt 93.3 97.4 92.8
[N−,COs,OH]-tggggt 96.1 100.0 94.6
[N,Cγ−,COs]-tgggtc 93.3 90.7 97.4
[N,Cγ−,COs]-tgggtt 95.8 95.2 100.1
[N−,CO]-cgtgtt 101.0 104.9 114.8
[N−,COs]-ctcgtt 109.0 110.6 118.5
[N−,CO,OHs]-cggggt 107.1 108.1 100.2
[N−,COs,OH]-tggggc 106.4 110.4 106.4
[N,Cγ−,COs]-cgtgtt 108.4 104.8 112.0
[N,COs]-cgtggt 105.2 107.6 114.4
[N−,CO]-tgtgtc 104.4 108.9 118.7
[N,Cγ−,COs]-tgggtc 109.1 107.9 112.5
[N,Cγ−,COs,CO]-cgtgtt 110.7 106.6 106.5
[N−,COs]-ctcgtc 111.5 112.7 120.0
[Cγ−,CO,COs]-cggtgc 112.7 108.3 120.4
[N−,COs]-cgtggc 120.8 122.9 129.9
[Cγ−,CO,COs]-cgggtc 122.8 118.8 126.8
[N−,CO]-cgtgtc 122.8 126.5 136.7
[N,Cγ−,COs,CO]-cgtgtc 127.1 122.6 122.5
[Cβ−,COs,CO]-tgggtc 132.4 132.9 140.6
[N−,OH,OHs]-tggggt 139.1 144.6 129.0
[N−,OH]-tttgtt 141.1 149.0 151.4
[N,Cγ−,COs]-cgggtc 151.8 150.7 156.4
[N−,OH]-tttgtc 154.7 162.5 164.9

Table S2 Relative free energies (298 K) of higher energy CdCl+(Glu) complexesa
Structure B3LYP B3P86 MP2(full)
a Relative free energies calculated at the level of theory indicated using a def2-TZVPP basis set and SDD ECP for Cd.
[N,CO,OHs]-tgtgct 51.9 51.4 42.5
[COs,CO]-tggggt 66.8 71.9 82.4
[N,OH,OHs]-tggggt 78.5 81.1 64.7
[N,OHs,OH]-ttgggt 83.9 86.8 68.9
[N,OHs]-tgggct 79.6 83.0 75.3
[N,OH,OHs]-tgtgct 84.1 86.4 71.1
[N,OH]-tgtgct 83.5 87.8 82.5
[CO,OHs]-tggggt 114.0 120.0 120.8

Page 12397, second paragraph, corrected: “B3LYP-GD3BJ and MP2(full) levels of theory predict the [N,COs,CO]-tgcggt conformer (Fig. 2) to be lowest in energy.”

Page 12398, second paragraph, corrected: “A slight preference is observed for the [CO2−]-cgggtt conformer (Fig. 2), where this species lies 9–10 kJ mol−1 above the ground conformer at the B3LYP-GD3BJ and MP2(full) levels of theory…”

Page 12402, fifth paragraph, corrected: “Here, an equilibrium distribution at 298 K of the five lowest-energy conformers, [N,COs,CO]-tgcggt, [CO2−]-cgggtt, [CO2s−]-ccgggt, [N,COs,CO]-tggggt, and [N,CO]-tgtgtt, respectively, would have populations of about 22, 68, 7, 2, and 1% for B3LYP; 86, 2, 0.2, 11.5, and 0.2% for B3LYP-GD3BJ; 26, 63, 8, 3, and 1% for B3P86; and 82, 3, 0.3, 15, and 0.1% for MP2(full). Therefore, the conclusion that [N,COs,CO]-tgcggt is formed experimentally is clearly appropriate, where contributions from [N,COs,CO]-tggggt are also likely given the analysis of the spectral comparison and theoretical population of the conformers (2–15%). Across all levels of theory, the [N,CO]-tgtgtt conformer has a maximum population of about 1%; thus, the probability that this conformer is greatly contributing to the measured spectrum (even though it reproduces the spectral features fairly well) is relatively low. Notably, the conclusion that the zwitterionic species are not significantly contributing to the experimental spectrum is consistent with the findings at the B3LYP-GD3BJ and MP2(full) levels of theory (2–3% predicted population), but not B3LYP and B3P86 (71–75% predicted population).”

The Royal Society of Chemistry apologises for these errors and any consequent inconvenience to authors and readers.

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