Topological Ring Currents and Bond Currents in Some Neutral and Anionic Altans and Iterated Altans of Corannulene and Coronene

The Journal of Physical Chemistry. a
Timothy K Dickens, Roger B Mallion

Abstract

The novel series of conjugated systems called altans, defined nearly a decade ago, was subsequently extended to multiple ("iterated") altans, and their magnetic properties were calculated by Monaco and Zanasi using the ab initio ipso-centric formalism. Such properties of the single ("mono") altans of corannulene and coronene, calculated by this sophisticated ab initio approach, had earlier been compared with those calculated via the rudimentary Hückel-London-Pople-McWeeny (HLPM) method-a parameter-free topological, quasi graph-theoretical approach requiring knowledge only of the conjugated system's molecular graph and the areas of its constituent rings. These investigations are here extended to double and triple altans. HLPM bond currents in several neutral mono altans are found to differ from those in the corresponding dianion only in those bonds that lie on the structures' perimeters, while the HLPM bond currents in all bonds in the neutral double and triple altans of corannulene and coronene are precisely the same as in the respective dianions. Some rationalization of these unexpected phenomena is offered in terms of the highest occupied molecular orbital (HOMO) and lowest unoccupied molecular orbital (LUMO) nature of the ro...Continue Reading

References

Nov 17, 2001·Chemical Reviews·J A Gomes, R B Mallion
Sep 21, 2002·Chemical Communications : Chem Comm·E Seiner, P W Fowler
Nov 28, 2006·The Journal of Physical Chemistry. a·E SteinerP W Fowler
Aug 7, 2009·The Journal of Chemical Physics·Guglielmo Monaco, Riccardo Zanasi
Aug 16, 2012·The Journal of Physical Chemistry. a·Guglielmo Monaco, Riccardo Zanasi
Jan 30, 2013·Physical Chemistry Chemical Physics : PCCP·W P OziminskiP W Fowler
Jan 17, 2014·The Journal of Physical Chemistry. a·Timothy K Dickens, Roger B Mallion
Apr 24, 2014·The Journal of Physical Chemistry. a·Timothy K Dickens, Roger B Mallion
Oct 16, 2015·Physical Chemistry Chemical Physics : PCCP·Guglielmo Monaco
Feb 16, 2016·Physical Chemistry Chemical Physics : PCCP·Jun-Ichi Aihara
Apr 26, 2017·The Journal of Physical Chemistry. a·Marija AntićSlavko Radenković

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Citations

Sep 3, 2020·Royal Society Open Science·Maimaitijiang Tuersun, Ablikim Kerim
Jan 16, 2021·The Journal of Chemical Physics·Eno PaenurkRenana Gershoni-Poranne
Mar 18, 2021·The Journal of Organic Chemistry·Qi XuHua Jiang
Jan 23, 2019·The Journal of Physical Chemistry. a·Timothy K DickensSlavko Radenković
Sep 9, 2020·The Journal of Physical Chemistry. a·Timothy K Dickens, Roger B Mallion
Oct 20, 2018·The Journal of Physical Chemistry. a·Timothy K Dickens, Roger B Mallion

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