期刊
TETRAHEDRON
卷 68, 期 32, 页码 6548-6556出版社
PERGAMON-ELSEVIER SCIENCE LTD
DOI: 10.1016/j.tet.2012.05.056
关键词
Aromaticity; NICS; Benzene; Cyclooctatetraene; Heterocycles; Benzynes; Hetarynes; 3D representation
资金
- Ministerio de Ciencia e Innovacion [CTQ2009-13129-C02-02]
This work reports the theoretical study of the aromaticity of a series of carbocycles (benzene, cyclohexane, bent and planar cyclooctatetraene) and heterocycles (pyridine, furan, thiophene, pyrrole) and their didehydro forms (arynes and hetarynes). As aromaticity probe Schleyer's NICS were used and represented in two 3D isosurfaces of the electron density. The spatial 3D representation of the NICS is shown to be a powerful tool to visualize the aromaticity (or its absence) of different molecules. (C) 2012 Elsevier Ltd. All rights reserved.
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