Ontology type: schema:ScholarlyArticle
1999-11
AUTHORSO. V. Tishchenko, E. S. Kryachko, V. I. Staninets
ABSTRACTA quantum-chemical investigation of the mechanism of H atom transfer in the phenol(NH2) complex was undertaken by the unrestricted Hartree-Fock and CASSCF(7e/7o) methods in the 6-31G(d) basis set. Low-lying structures representing two types of hydrogen bonds (classical and so-called πH bonds) were found. On the basic potential energy surface the transfer of H is realized through the conformational maximum of the isomer with a OH...N hydrogen bond and includes three stages, i.e., approach of the N and O atoms, the actual transfer of H, and relaxation of the O...HN hydrogen bond. More... »
PAGES309-314
http://scigraph.springernature.com/pub.10.1007/bf02522787
DOIhttp://dx.doi.org/10.1007/bf02522787
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