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Average deviation from ideal bond order as a measure for aromaticity. AMI commuted aromatic properties of five‐membered C 4 H 4 X ring systems
Author(s) -
Jursic Branko S.
Publication year - 1997
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.5570340502
Subject(s) - aromaticity , chemistry , ring (chemistry) , ideal (ethics) , computational chemistry , order (exchange) , series (stratigraphy) , measure (data warehouse) , computation , bond order , bond length , molecule , organic chemistry , mathematics , algorithm , paleontology , philosophy , epistemology , finance , database , computer science , economics , biology
Average bond order deviation from that in an ideal aromatic system was proposed as a parameter for evaluation of aromaticity in general. The validity of this approach was examined by studying a series of aromatic five‐membered heterocycles. The geometries and bond orders were computed with AM1 semiem‐pirical method. The usefulness of AM1 semiempirical method for computation of these parameters was also discussed.