Theoretical Studies of the Structure, Aromaticity, and Magnetic Properties of  o ‐Benzyne | Zendy

Jiao Haijun | Zendy; Schleyer Paul von Ragué | Zendy; Warmuth Ralf | Zendy; Houk Kendall N. | Zendy; Beno Brett R. | Zendy

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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.

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