Title: Ab initio calculations of energetic and structural properties of the single-atom peri-bridged naphthalene compounds
Abstract: The ground state molecular structure of different single-atom peri-bridged naphthalene compounds containing a four-membered ring was studied by ab initio quantum chemistry and by density functional theory (DFT) using the Becke, Lee, Yang and Parr density functional method (B3LYP). Also, in some of these compounds, pyramidal atom inversion energy and its transition state structure along with the energetic stability of the favored intermediate in the electrophilic substitution, have been determined using these computational methods.
Publication Year: 2000
Publication Date: 2000-11-01
Language: en
Type: article
Indexed In: ['crossref']
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Cited By Count: 4
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