A computational study on the stability–aromaticity correlation of triply N-confused porphyrins: CMMSE-09 |
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Authors: | Violeta Yeguas Gloria Inés Cárdenas-Jirón María Isabel Menéndez Ramón López |
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Institution: | (1) Wydział Chemii, Uniwersytet Wrocławski, ul. F. Joliot-Curie 14, 50-383 , Wrocław, , Poland; |
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Abstract: | The B3LYP density functional theory methodology in conjunction with the 6-31G(d,p) basis set has been used to characterize
triply N-confused meso-tetraphenylporphyrins. According to our computations, there is no a direct correlation between stability and aromaticity
as already found for non-substituted confused porphyrins. The inclusion of these substituents in the calculations provokes
a decrease of the planarity and aromaticity of these macrocycles along with a notable rise of their relative stability with
respect to the non-substituted case. Steric repulsions, both among phenyl rings and β atoms in the pyrrolic rings, and among H atoms in the core of the macrocycles, dominate over aromaticity in the establishment
of the most stable conformation of each isomer. |
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Keywords: | |
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