Posts Tagged ‘donor-acceptor interaction energy’

Halogen bonds 2: The DABCO-Iodine structure.

Sunday, November 30th, 2014

Pursuing the topic of halogen bonds, the system DABCO (a tertiary dibase) and iodine form an intriguing complex. Here I explore some unusual features of the structure HEKZOO[1] as published in 2012[2] and ask whether the bonding between the donor (N) and the acceptor (I-I) really is best described as a “non-covalent-interaction” (NCI) or not.

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References

  1. Peuronen, A.., Valkonen, A.., Kortelainen, M.., Rissanen, K.., and Lahtinen, M.., "CCDC 879935: Experimental Crystal Structure Determination", 2013. http://dx.doi.org/10.5517/CCYJN03
  2. A. Peuronen, A. Valkonen, M. Kortelainen, K. Rissanen, and M. Lahtinen, "Halogen Bonding-Based “Catch and Release”: Reversible Solid-State Entrapment of Elemental Iodine with Monoalkylated DABCO Salts", Crystal Growth & Design, vol. 12, pp. 4157-4169, 2012. http://dx.doi.org/10.1021/cg300669t

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How is the bromination of alkenes best represented?

Sunday, October 14th, 2012

I occasionally delve into the past I try to understand how we got to our present understanding of chemistry. Thus curly arrow mechanistic notation can be traced back to around 1924, with style that bifurcated into two common types used nowadays (on which I have commented and about which further historical light at the end of this post). Here I try to combine these themes with some analysis of wavefunctions for a particularly troublesome reaction to represent, the dibromination of an alkene, which I represented in the previous post as shown below.

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