Quantum-chemical investigation of the mechanism of transfer of a hydrogen atom in the phenol(NH2) complex View Full Text


Ontology type: schema:ScholarlyArticle     


Article Info

DATE

1999-11

AUTHORS

O. V. Tishchenko, E. S. Kryachko, V. I. Staninets

ABSTRACT

A 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... »

PAGES

309-314

Identifiers

URI

http://scigraph.springernature.com/pub.10.1007/bf02522787

DOI

http://dx.doi.org/10.1007/bf02522787

DIMENSIONS

https://app.dimensions.ai/details/publication/pub.1041443959


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