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
First published on 6th July 2017
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.
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 |
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 |
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 |
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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