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Electronic conformational studies of azidobenzene and azidobenzene derivatives

✍ Scribed by A.S. El-Shahawy; A.A. Harfoush; K.A. Idriss

Publisher: Elsevier Science
Year: 1985
Tongue: English
Weight: 218 KB
Volume: 41
Category: Article
ISSN: 1386-1425
DOI: 10.1016/0584-8539(85)80205-1

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✦ Synopsis

The C, point group structure for azidobenzene in which the plane of symmetry passes through the plane of the benzene ring was verified by SCF-CI calculations. The calculations, which were extended to orrho-and meta-azidobenxoic acids and to pazidoanisole, show that ortho-and meta-azidobenzoic acids exist only in the cis form with the hydroxyl group orientated towards the azide group (B form). The calculated transition energies are in good agreement with experimental data and the presence of one conformer for each molecule is confirmed.

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