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Theoretical Studies of the Structure, Aromaticity, and Magnetic Properties of o ‐Benzyne
Author(s) -
Jiao Haijun,
Schleyer Paul von Ragué,
Warmuth Ralf,
Houk Kendall N.,
Beno Brett R.
Publication year - 1997
Publication title -
angewandte chemie international edition in english
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 5.831
H-Index - 550
eISSN - 1521-3773
pISSN - 0570-0833
DOI - 10.1002/anie.199727611
Subject(s) - aryne , aromaticity , character (mathematics) , computational chemistry , density functional theory , chemistry , computation , geometry , molecule , organic chemistry , mathematics , algorithm
Theoretical computations give new insights into the energetic, geometric, and magnetic properties of highly reactive o ‐benzyne. Comparisons with experimental NMR data for the species trapped in a hemicarcerand agree best for the geometry optimized at the Becke3LYP/6‐311 + G ** density functional level, which has more acetylenic (cyclohexa‐3,5‐dienyne) than cumulenic character.