The quantum chemical (U)B3LYP/6-31G(d 5,p) method is used to determine the structural parameters and ionization potentials of aluminum(III) (μ-oxo)bis[phthalocyaninate] and monophthalocyaninate PcAlCl. Two (PcAl) 2O structures with similar energies are obtained: an eclipsed high-symmetry (D 4h) structure with a rectangular AlOAl group and a retarded low-symmetry (C s) structure with the AlOAl bond angle of 167.5°. The AlO bonds include a substantial π component. The energy needed for the detachment of two electrons from a free (PcAl) 2O molecule is 13.46 eV. Original Russian Text

Язык оригиналаанглийский
Страницы (с-по)996-999
Число страниц4
ЖурналJournal of Structural Chemistry
Том52
Номер выпуска5
СостояниеОпубликовано - окт 2011

    Предметные области Scopus

  • Физическая и теоретическая химия
  • Неорганическая химия
  • Химия материалов

ID: 9442960