Linking number analysis of a pentadecanuclear metallamacrocycle: a Möbius-Craig system revealed

Inorganic Chemistry
Henry S Rzepa

Abstract

An analysis of the pi-electronic topology of a recently reported pentadecanuclear manganese metallacycle in terms of linking number, twist, and writhe confirms its previous assignment as a Möbius system of order six. The total degree of local torsion is reduced by a significant contribution from writhe, thus correcting the previously inferred local torsion at each metal center from 120 degrees to approximately 90 degrees . This latter value suggests a model for the cyclic pi conjugation around the metallacycle, which involves 3d pi-2p pi interactions at the metal center, of a type first suggested by Craig 50 years ago in the context of main group cyclic aromatic systems.

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Citations

Feb 19, 2009·Physical Chemistry Chemical Physics : PCCP·Henry S Rzepa
Nov 21, 2012·The Journal of Chemical Physics·Miquel Torrent-SucarratJosep M Luis
Jul 30, 2009·The Journal of Physical Chemistry. a·Chaitanya S WannerePaul v R Schleyer
Oct 19, 2017·Dalton Transactions : an International Journal of Inorganic Chemistry·Farhad Akbari AfkhamiDamir A Safin
May 25, 2010·Chemistry : a European Journal·Michael Mauksch, Svetlana B Tsogoeva
Dec 20, 2012·Chemical Communications : Chem Comm·Gaston R Schaller, Rainer Herges
Dec 4, 2008·Dalton Transactions : an International Journal of Inorganic Chemistry·Charlotte S M Allan, Henry S Rzepa
Dec 13, 2011·Journal of Chemical Theory and Computation·Miquel Torrent-SucarratJosep M Luis
Mar 28, 2018·Inorganic Chemistry·Ghodrat MahmoudiDamir A Safin

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