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- W2034351605 abstract "Abstract The aromaticity of five-membered heterocycles with one and two heteroatoms (O, S, NH, N and P) has been investigated, using energetic and structural criteria. It has been shown that to obtain a correct order for the aromaticity, a nonhomodesmic reaction (SEH) is sufficient, provided it compares the energy of the ring to that of the conjugated building blocks in the ring. Contrary to general expectations, superhomodesmic reactions seem less reliable owing to unpredictable steric interactions in the conjugated reference molecules. The stabilization shows a considerable increase if calculated at the MP2 versus HF level of theory in all reactions. The aromatic stabilization in the ring is mainly determined by the “first heteroatom” which provides two electrons for the π-system (O, S or NH). The effect of the second heteroatom is much smaller. In agreement with earlier observations, N as a second heteroatom increases the stabilization in the SEH reaction. In the case of P, stabilization has again been observed, but only at the MP2 level. An aromaticity index has been defined based on the double bond characters of the peripheral bonds in the ring. According to this geometry aromaticity index ( I ), there is no apparent increase in aromaticity for the phosphorus compounds; thus, I can be related to the decrease in ring strain, attributable to the small bonding angle about phosphorus." @default.
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- W2034351605 date "1995-12-01" @default.
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- W2034351605 title "About the aromaticity of five-membered heterocycles" @default.
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- W2034351605 doi "https://doi.org/10.1016/0166-1280(95)04338-1" @default.
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