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Correction: Vibrational dynamics and solvatochromism of the label SCN in various solvents and hemoglobin by time dependent IR and 2D-IR spectroscopy

Luuk J. G. W. van Wilderen , Daniela Kern-Michler , Henrike M. Müller-Werkmeister and Jens Bredenbeck *
Johann Wolfgang Goethe-University, Institute of Biophysics, Max-von-Laue-Str. 1, 60438, Frankfurt am Main, Germany. E-mail: bredenbeck@biophysik.uni-frankfurt.de; Fax: +49 69 798 46423; Tel: +49 69 798 46428

Received 20th March 2017 , Accepted 20th March 2017

First published on 28th March 2017


Abstract

Correction for ‘Vibrational dynamics and solvatochromism of the label SCN in various solvents and hemoglobin by time dependent IR and 2D-IR spectroscopy’ by Luuk J. G. W. van Wilderen et al., Phys. Chem. Chem. Phys., 2014, 16, 19643–19653.


We would like to point the reader to a mistake in our previous publication, which caused an error of a factor of 4π/3 in the Stark tuning rate calculated from the Onsager reaction field model. The discussion and conclusions of the paper remain unaltered.

The Onsager field (in SI units) in our paper is correctly given by:

image file: c7cp90063e-t1.tif

In accordance with the previous literature,1–3a3 was erroneously set equal to the volume V of the Onsager spherical cavity. Because a represents the Onsager spherical cavity radius, a3 = V·3/(4π) has to be used instead. This has recently been pointed out by Bagchi and coworkers4 and was mentioned before in the supplementary information of a previous publication.5 For MeSCN, the Onsager spherical cavity volume is VMeSCN = MW/(ρ·NA) = 1.19 × 10−28 m3 and the cavity radius cubed becomes aMeSCN3 = 2.8 × 10−29 m3. Correspondingly, the estimated Onsager field [F with combining right harpoon above (vector)]Onsager is a factor of 4π/3 too low in our work as well as in the previous work of others.1–3

In Fig. 8 and Fig. S5 of the ESI, the Onsager solvent field on the X-axis therefore has to be multiplied by 4π/3. The corrected figures are shown below. The slope of the line fitting the aprotic solvents in Fig. 8 and Fig. S5 (ESI) produces the Stark tuning rate, which accordingly was a factor of 4π/3 too high in the previous publication and now becomes |Δ[small mu, Greek, vector]| = 1.7(4) × 10−9 cm−1/(V/m).

Note that the references in the captions to Fig. 8 and Fig. S5 (ESI) refer to the references in the original publication.


image file: c7cp90063e-f1.tif
Fig. 1 Central wavenumber of the nitrile group in MeSCN in different solvents (left) and selected proteins (right). Left: Central wavenumber of MeSCN's nitrile group in protic (open symbols) and aprotic (solid symbols) solvents as a function of the calculated solvent field [F with combining right harpoon above (vector)]Onsager. For aprotic solvents a linear fit (black line, R2 = 0.76) is shown. The measured central wavenumber of SCN in Hb is depicted as a green line. The data points symbolized by circles are measured in this work, the data in squares are taken from ref. 38 with the exception of DMF (dimethylformamide), which has been taken from ref. 22. Right: Central wavenumber of thiocyanate incorporated into proteins for which the orientation is known from X-ray data (data points 1, 2, 5, 11 and 12 are taken from ref. 48; 3, 4, 6, 7 and 8 from ref. 21; and 9 and 10 from ref. 49). An additional figure with SCN central frequencies in proteins summarized from the literature is shown in Fig. S5 (ESI).

image file: c7cp90063e-f2.tif
Fig. 2 Central wavenumber of the nitrile group of MeSCN in different solvents (left) and cyanylated cysteine in different proteins (right). Left: Central wavenumber of MeSCN’s thiocyanate group in protic (open symbols) and aprotic (solid symbols) solvents as a function of the solvent field [F with combining right harpoon above (vector)]Onsager. A linear fit (black line; R2 = 0.76) of the central wavenumber as a function of the solvent field ([small nu, Greek, tilde] = [small nu, Greek, tilde]0 + |Δ[small mu, Greek, vector]| × [F with combining right harpoon above (vector)]Onsager) is shown, resulting in [small nu, Greek, tilde]0 = 2165(2) cm−1 and a Stark tuning rate of |Δ[small mu, Greek, vector]| = 1.7(4) × 10−9 cm−1/(V/m) for the aprotic solvents reported here together with those reported in previous publications. The measured central wavenumber of SCN in Hb is depicted by a green line. The data points symbolized by circles are measured in this work, the data in squares is taken from ref. 38 with the exception of DMF, which has been taken from ref. 22. Right: Central wavenumber of thiocyanate incorporated into proteins (data points 1, 2, 5, 11, 12, 39 and 40 are taken from ref. 48; 3, 4, 6, 7, 8 and 33 to 38 from ref. 21; 9 and 10 from ref. 49; 13 and 14 from ref. 15; 15 to 18 from ref. 2; 19 and 20 from ref. 39; 21 to 32 from ref. 57, and 41 from ref. 22. Note that our value of 2156 cm−1 is among the lowest reported so far.

Acknowledgements

We thank Sayan Bagchi for pointing out this error.

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

References

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