The crystal and molecular structure of 2,7-di-tert-butyl-4,5,9,10-tetraphenylbenzo[1,2,:4,5]dicyclobutadiene: an exceptionally long C–C aromatic bond | Zendy

Roland Boese | Zendy; J. BenetBuchholz | Zendy; Am Stanger | Zendy; Koichi Tanaka | Zendy; Fumio Toda | Zendy

Open Access

The crystal and molecular structure of 2,7-di-tert-butyl-4,5,9,10-tetraphenylbenzo[1,2,:4,5]dicyclobutadiene: an exceptionally long C–C aromatic bond

Author(s) -

Roland Boese,

J. BenetBuchholz,

Am Stanger,

Koichi Tanaka,

Fumio Toda

Publication year - 1999

Publication title -

chemical communications

Language(s) - English

Resource type - Journals

SCImago Journal Rank - 1.837

H-Index - 333

eISSN - 1364-548X

pISSN - 1359-7345

DOI - 10.1039/a809116a

Subject(s) - benzene , chemistry , derivative (finance) , ab initio , computational chemistry , bond order , crystal structure , crystallography , aromaticity , bond length , molecule , organic chemistry , financial economics , economics

The X-ray determined structure of the title compound is reported; it was found that the annelated bonds are the longest observed in a benzene derivative [1.540(5) A]; ab initio calculations (at the B3LYP/6-31G* and MP2/6-31G* levels of theory) were used in order to understand the electronic and structural properties of the compound.

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