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The equilibrium geometry, electronic structure and heat of formation of ortho-benzyne

✍ Scribed by Marshall D. Newton; Howard A. Fraenkel

Publisher: Elsevier Science
Year: 1973
Tongue: English
Weight: 317 KB
Volume: 18
Category: Article
ISSN: 0009-2614
DOI: 10.1016/0009-2614(73)80428-2

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✦ Synopsis

Ab initio calcu!ations at the SCF and CI level have been carried out for the singlet ground state of ortko-benzyne (1,2-del~ydrobenzenc) at a variety of Clv molecular geometries. The principal features of the equilibrium geometry arc: (1) an "acetylenic" ClC2 bond (1.22 A): (2) a C4Cs bond slightly elongated (I.42 A) with respect to benzene: (3) no elongation of the CzC3 and ClCb bonds. due to the high s-character and angular deviation of the hybrid orbitnls. Extended basis SCP' cslculstions lezd to an estimate of = 120 kcaljmo:e for the AH$~~' of o-benzyne.

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