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

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. Translated from Teoreticheskaya i éksperimental'naya Khimiya, Vol, 35, No. 6, pp 331–337, November–December, 1999.