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
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.
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 |
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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