期刊
JOURNAL OF COMPUTATIONAL CHEMISTRY
卷 32, 期 3, 页码 386-395出版社
WILEY
DOI: 10.1002/jcc.21621
关键词
electron sharing index; atoms-in-molecules; fuzzy-atom; Hirshfeld; PDI; Multicenter index; aromaticity; atomic partition
资金
- Lundbeck Foundation Center
- Marie Curie Fellowship, Seventh Framework Program [FP7/2007-2013, PIEF-GA-2008-221734]
- Polish Ministery of Science and Higher Education [N N204 215634]
- Spanish Ministerio de Ciencia e Innovacion (Accion Complementaria del MCI) [PCI2006-A7-0631]
- Spanish MICINN [CTQ2008-03077/BQU]
- Catalan DIUE [2009SGR637]
- Fund for Scientific Research in Flanders (FWO-Vlaanderen)
- Catalan DIUE
Several definitions of an atom in a molecule (AIM) in three-dimensional (3D) space, including both fuzzy and disjoint domains, are used to calculate electron sharing indices (ESI) and related electronic aromaticity measures, namely, I-ring and multicenter indices (MCI), for a wide set of cyclic planar aromatic and nonaromatic molecules of different ring size. The results obtained using the recent iterative Hirshfeld scheme are compared with those derived from the classical Hirshfeld method and from Bader's quantum theory of atoms in molecules. For bonded atoms, all methods yield ESI values in very good agreement, especially for C-C interactions. In the case of nonbonded interactions, there are relevant deviations, particularly between fuzzy and QTAIM schemes. These discrepancies directly translate into significant differences in the values and the trends of the aromaticity indices. In particular, the chemically expected trends are more consistently found when using disjoint domains. Careful examination of the underlying effects reveals the different reasons why the aromaticity indices investigated give the expected results for binary divisions of 3D space. (C) 2010 Wiley Periodicals, Inc. J Comput Chem 32: 386-395, 2011
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