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On the analysis of some orbital contributions to the current density in circulenes
Author(s) -
Monaco Guglielmo,
Zanasi Riccardo
Publication year - 2008
Publication title -
international journal of quantum chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.484
H-Index - 105
eISSN - 1097-461X
pISSN - 0020-7608
DOI - 10.1002/qua.21727
Subject(s) - coronene , current (fluid) , atomic orbital , simple (philosophy) , physics , molecular orbital , chemistry , atomic physics , quantum mechanics , classical mechanics , thermodynamics , molecule , electron , philosophy , epistemology
According to the ipsocentric method, the current density stems from a sum of rotationally and translationally allowed transitions: translationally allowed transition are diatropic and rotationally allowed transition must be prevailingly paratropic. Applying this method to circulenes, we show that it can be used, together with simple Hückel theory, to design systems with localized currents on the rim. More importantly, we report the current density maps of coronene 2+ and coronene 2− . In these systems, a single rotational contribution gives both diatropic and paratropic circulations. This finding has been interpreted by a simple model based on the orbitals of the subsystem, which are the hub and the rim. It turns out that, in such cases, simple inspection of the Hückel orbitals is sufficient to predict the relative tropicities on the rim and the hub. © 2008 Wiley Periodicals, Inc. Int J Quantum Chem, 2009