Email this article A quantum chemical study of gallium(III) (μ-oxo)bis[phthalocyaninate] and gallium(III) (μ-oxo)bis[perfluorophthalocyaninate] molecules
- Authors: Semenov S.G.1,2, Bedrina M.E.1
-
Affiliations:
- St. Petersburg State University
- National Research Center “Kurchatov Institute”
- Issue: Vol 58, No 3 (2017)
- Pages: 441-446
- Section: Article
- URL: https://journal-vniispk.ru/0022-4766/article/view/161235
- DOI: https://doi.org/10.1134/S0022476617030039
- ID: 161235
Cite item
Open Access
Access granted
Subscription Access
Abstract
By the DFT (U)PBE0 method the structural parameters of molecules, cations, dications, and anions of gallium(III) (μ-oxo)bis[phthalocyaninate], gallium(III) (μ-oxo)bis[perfluorophthalocyaninate], and heteroleptic bis-phthalocyaninate FPcGaOGaPc are determined. The ∠GaOGa bond angle and the Ga⋯Ga internuclear distance depend non-monotonically on the charge. The ionization potential of the (PcGa)2O molecule of 5.71 eV, the second electron detachment energy of 7.94 eV, and the electron affinity of 2.14 eV increase to 6.14 eV, 8.37 eV, and 2.72 eV after the perfluorination of one Pc moiety and to 6.60 eV, 8.70 eV, and 3.13 eV respectively after complete fluorination.
About the authors
S. G. Semenov
St. Petersburg State University; National Research Center “Kurchatov Institute”
Email: m.bedrina@mail.ru
Russian Federation, St. Petersburg; St. Petersburg
M. E. Bedrina
St. Petersburg State University
Author for correspondence.
Email: m.bedrina@mail.ru
Russian Federation, St. Petersburg
Supplementary files
