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Title: Electronic structures and magnetic/optical properties of metal phthalocyanine complexes

Electronic structures and magnetic / optical properties of metal phthalocyanine complexes were studied by quantum calculations using density functional theory. Effects of central metal and expansion of π orbital on aromatic ring as conjugation system on the electronic structures, magnetic, optical properties and vibration modes of infrared and Raman spectra of metal phthalocyanines were investigated. Electron and charge density distribution and energy levels near frontier orbital and excited states were influenced by the deformed structures varied with central metal and charge. The magnetic parameters of chemical shifts in {sup 13}C-nuclear magnetic resonance ({sup 13}C-NMR), principle g-tensor, A-tensor, V-tensor of electric field gradient and asymmetry parameters derived from the deformed structures with magnetic interaction of nuclear quadruple interaction based on electron and charge density distribution with a bias of charge near ligand under crystal field.
Authors:
; ;  [1]
  1. Department of Materials Science, The University of Shiga Prefecture. 2500 Hassaka, Hikone, Shiga 522-8533 (Japan)
Publication Date:
OSTI Identifier:
22494585
Resource Type:
Journal Article
Resource Relation:
Journal Name: AIP Conference Proceedings; Journal Volume: 1709; Journal Issue: 1; Conference: IRAGO conference 2015: 360 degree outlook on critical scientific and technological challenges for a sustainable society, Aichi (Japan), 22-23 Oct 2015; Other Information: (c) 2016 AIP Publishing LLC; Country of input: International Atomic Energy Agency (IAEA)
Country of Publication:
United States
Language:
English
Subject:
71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSICS; ASYMMETRY; CARBON 13; CHARGE DENSITY; CHEMICAL SHIFT; COMPLEXES; CRYSTAL FIELD; DENSITY FUNCTIONAL METHOD; DISTRIBUTION; ELECTRIC FIELDS; ELECTRONIC STRUCTURE; EXCITED STATES; LIGANDS; METALS; NUCLEAR MAGNETIC RESONANCE; OPTICAL PROPERTIES; OSCILLATION MODES; PHTHALOCYANINES; RAMAN SPECTRA; TENSORS