Different mutual positions of double bonds in open carbon chains and corresponding information from magnetically induced current densities |
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Authors: | Liliana Mammino Luis Alvarez-Thon |
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Institution: | 1. Department of Chemistry, University of Venda, P/bag X5050 Thohoyandou, South Africa;2. Universidad Central de Chile, Facultad de Ingeniería, Toesca 1783 Santiago, Chile |
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Abstract: | Magnetically induced current densities have been extensively utilized to investigate aromaticity. However, an applied external magnetic field induces a current in all chemical bonds. The present work investigates the values and patterns of magnetically induced current densities in open hydrocarbon chains containing two or more CC double bonds, considering the three possibilities for the mutual positions of the double bonds (conjugated, isolated, and consecutive) and comparing the corresponding current patterns. The patterns for chains containing three conjugated double bonds are also compared with the patterns in the aromatic benzene ring. The study highlights different current patterns for the three categories of double-bonds arrangements. The differences can be interpreted in terms of presence or absence of electron delocalization (present only in the case of conjugated double bonds) and, for consecutive double bonds, also in terms of the mutual perpendicularity of the π orbitals of adjacent double bonds. |
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Keywords: | carbon chains current density maps magnetically induced current density |
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