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The estimation of the aromaticity of five‐membered and benzo fused five‐membered rings by the hybrid DFT computed magnetic properties
Author(s) -
Jursic Branko S.
Publication year - 1996
Publication title -
journal of heterocyclic chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.321
H-Index - 59
eISSN - 1943-5193
pISSN - 0022-152X
DOI - 10.1002/jhet.5570330414
Subject(s) - aromaticity , chemistry , thiophene , furan , pyrrole , reactivity (psychology) , magnetic susceptibility , basis set , density functional theory , computational chemistry , ring (chemistry) , chemical shift , crystallography , molecule , organic chemistry , medicine , alternative medicine , pathology
The structures of thiophene, pyrrole, furan, and their benzo derivatives were generated with the hybrid B3LYP density functional theory (DFT) methods employing a 6‐31G* basis set. Their magnetic susceptibility anisotropics were calculated on these geometries with a continuous set of gauge transformations. The aromaticity of the heterocycles was discussed in light of their structural uniformity and magnetic susceptibility. The computed structural parameters, order of aromaticity, stability, and reactivity is in excellent agreement with the experimental results. The usefulness of this approach to determine the reactivity is discussed.