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Digitale Medien

AM1 study of single-atom peri-bridged naphthalenes (1995)

Yavari, Issa ; Nori-Shargh, Davood

Chichester : Wiley-Blackwell

Journal of Physical Organic Chemistry 8 (1995), S. 696-698

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Details

ISSN: 0894-3230

Schlagwort(e): Organic Chemistry ; Physical Chemistry

Quelle: Wiley InterScience Backfile Collection 1832-2000

Thema: Chemie und Pharmazie , Physik

Notizen: peri-Bridged naphthalenes in which the C-1 and C-8 atoms of the naphthalene ring are bonded to a single atom in a bridging group Z (Z = CH2, CHBr, C=O, NH, O, S, S=O and SO2) were studied by the AM1 semi-empirical SCF MO method. Although in peri-naphthalenes bridged by carbon or sulfur the naphthalene structure is planar, the corresponding nitrogen- or oxygen-bridged molecules are distorted about 15 and 23°, respectively. There are significant variations (from 92 to 106°) of the C-1-C-9-C-8 angle that is calculated in the cycle formed by the bridge. The calculated strain-energy barrier for pyramidal atom inversion in amine 4 and sulfoxide 7 are 32·5 and 174 kJ mol-1, respectively.

Zusätzliches Material: 1 Tab.

Materialart: Digitale Medien

URL: http://dx.doi.org/10.1002/poc.610081008

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