Archive for October 2nd, 2013

A short non-bonding H…H interaction (continued)

Wednesday, October 2nd, 2013

This is a continuation of the discussion started on Steve Bachrach’s blog about a molecule with a very short H…H interaction involving two Si-H groups with enforced proximity. It had been inferred from the X-ray structure[1] that the H…H distance was in the region of 1.50Å. It’s that cis-butene all over again! So is that H…H region a bond? Is it attractive or repulsive? Go read Steve’s blog first.

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References

  1. J. Zong, J.T. Mague, and R.A. Pascal, "Exceptional Steric Congestion in an <i>in</i>,<i>in</i>-Bis(hydrosilane)", Journal of the American Chemical Society, vol. 135, pp. 13235-13237, 2013. https://doi.org/10.1021/ja407398w

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Posted in Interesting chemistry | 17 Comments »

Publishing a procedure with a doi.

Wednesday, October 2nd, 2013

In the two-publisher model I proposed a post or so back, I showed an example of how data can be incorporated (transcluded) into the story narrative of a scientific article, with both that story and the data each having their own independently citable reference (using a doi for the citation). Here I take it a step further, by publishing a functional procedure in a digital repository[1] and assigned its own doi:10.6084/m9.figshare.811862.

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References

  1. H.S. Rzepa, "Script for creating an NCI surface as a JVXL compressed file from a (Gaussian) cube of total electron density", 2013. https://doi.org/10.6084/m9.figshare.811862

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Posted in Chemical IT | 2 Comments »