See Supporting Information
Mar 17, 2009 01:22 AM Filed in: Chemistry
Today I read a paper (DOI:10.1016/j.theochem.2008.11.005) that referenced one of my own (Brother vs. Brother). To my shock, they claim that we make reference to the structure (shown below - in much the same way it appeared in Brother vs. Brother), and provide “no data.”
This, simply, is not the case. The discussion in the body of the Brother vs. Brother paper, does not benefit from explicitly showing the geometry of the above cation. It should be noted that data that required calculation of the structural and NMR properties of the above cation were described in a table within the body of the paper. This should have implied to those interested in the above cation that data is available in the electronic supporting information.
In case the above implied source of data was too subtle, after the concluding remarks in my paper a bold section heading appears titled: SUPPORTING INFORMATION AVAILABLE; under the heading appears a statement indicating that (among other things) coordinates and energies for ALL computed structures may be found online.
I verified that the electronic supporting information is still available for my article, and have confirmed that structures, energies, coordinates and NMR data computed at both the B3LYP and MP2 levels of theory appear on pages S168-S171.
Science is discussion based on data - and if you would believe the authors of the above paper - then Brother vs. Brother is not based on data and by corollary not Science. Whether it was the intent of the authors of the above paper to do so, or not, they have clearly made an accusation that needs reassessment.
This, simply, is not the case. The discussion in the body of the Brother vs. Brother paper, does not benefit from explicitly showing the geometry of the above cation. It should be noted that data that required calculation of the structural and NMR properties of the above cation were described in a table within the body of the paper. This should have implied to those interested in the above cation that data is available in the electronic supporting information.
In case the above implied source of data was too subtle, after the concluding remarks in my paper a bold section heading appears titled: SUPPORTING INFORMATION AVAILABLE; under the heading appears a statement indicating that (among other things) coordinates and energies for ALL computed structures may be found online.
I verified that the electronic supporting information is still available for my article, and have confirmed that structures, energies, coordinates and NMR data computed at both the B3LYP and MP2 levels of theory appear on pages S168-S171.
Science is discussion based on data - and if you would believe the authors of the above paper - then Brother vs. Brother is not based on data and by corollary not Science. Whether it was the intent of the authors of the above paper to do so, or not, they have clearly made an accusation that needs reassessment.