Next Article in Journal
The Solid Solutions (Per)2[PtxAu(1−x)(mnt)2]; Alloying Para- and Diamagnetic Anions in Two-Chain Compounds
Previous Article in Journal
Investigating Size- and Temperature-Dependent Coercivity and Saturation Magnetization in PEG Coated Fe3O4 Nanoparticles
Article Menu
Issue 2 (June) cover image

Export Article

Open AccessArticle
Magnetochemistry 2017, 3(2), 21; doi:10.3390/magnetochemistry3020021

Electronic Structures, and Optical and Magnetic Properties of Quadruple-Decker Phthalocyanines

Department of Materials Science, The University of Shiga Prefecture, 2500 Hassaka, Hikone, Shiga 522-8533, Japan
Author to whom correspondence should be addressed.
Academic Editor: Carlos J. Gómez García
Received: 16 February 2017 / Revised: 25 May 2017 / Accepted: 7 June 2017 / Published: 9 June 2017
View Full-Text   |   Download PDF [4189 KB, uploaded 9 June 2017]   |  


For applications of magnetic devices with operating nuclear-spin-based quantum bits in quantum computing, electronic structures, and magnetic and optical properties of quadruple-decker phthalocyanines with 3d transition metals, such as scandium, yttrium, and lanthanum atoms (M3Pc4: M = Sc, Y, and La), were studied by quantum calculation using density function theory. Electron density distributions at the highest occupied molecular orbital and lowest unoccupied molecular orbital were considerably delocalized on the phthalocyanine ring with considerable bias of the electrostatic potential. The wide energy gaps and the ultraviolet-visible-near infrared spectra of the systems were based on the phthalocyanine ring-ring interactions with overlapping π-orbitals on the phthalocyanine rings. The chemical shift behavior of 13C and 14N-NMR of Sc3(Pc)4, Y3(Pc)4, and La3(Pc)4 depended on the deformation of their structures owing to Jahn-Teller splitting of the d-orbital in the metal ligand field, the considerable perturbation of the metal ligand crystal field on the phthalocyanine ring, the electronic structure based on the electron density distribution, and the magnetic interaction of the nuclear quadrupole interaction. The magnetic parameters of the principle g-tensor, the V-tensor of the electronic field gradient, and the asymmetric parameters were influenced by the deformed structures of the complex with the considerable deviation of the charge density distribution. The quadruple-decker metal phthalocyanines using 3d transition metals have an advantage in controlling the electronic structure and magnetic parameters based on the nuclear spin interaction in spin lattice relaxation with respect to applications of single-molecular magnets. View Full-Text
Keywords: electronic structures; magnetic properties; nuclear magnetic resonance; chemical shift; quadruple-decker phthalocyanine electronic structures; magnetic properties; nuclear magnetic resonance; chemical shift; quadruple-decker phthalocyanine

Figure 1

This is an open access article distributed under the Creative Commons Attribution License which permits unrestricted use, distribution, and reproduction in any medium, provided the original work is properly cited. (CC BY 4.0).

Scifeed alert for new publications

Never miss any articles matching your research from any publisher
  • Get alerts for new papers matching your research
  • Find out the new papers from selected authors
  • Updated daily for 49'000+ journals and 6000+ publishers
  • Define your Scifeed now

SciFeed Share & Cite This Article

MDPI and ACS Style

Suzuki, A.; Oku, T. Electronic Structures, and Optical and Magnetic Properties of Quadruple-Decker Phthalocyanines. Magnetochemistry 2017, 3, 21.

Show more citation formats Show less citations formats

Note that from the first issue of 2016, MDPI journals use article numbers instead of page numbers. See further details here.

Related Articles

Article Metrics

Article Access Statistics



[Return to top]
Magnetochemistry EISSN 2312-7481 Published by MDPI AG, Basel, Switzerland RSS E-Mail Table of Contents Alert
Back to Top