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Title: Theoretical study of NMR, infrared and Raman spectra on triple-decker phthalocyanines

Electronic structures and magnetic properties of multi-decker phthalocyanines were studied by theoretical calculation. Electronic structures, excited processes at multi-states, isotropic chemical shifts of {sup 13}C, {sup 14}N and {sup 1}H-nuclear magnetic resonance (NMR), principle V-tensor in electronic field gradient (EFG) tensor and asymmetry parameters (η), vibration mode in infrared (IR) and Raman spectra of triple-decker phthalocyanines were calculated by density functional theory (DFT) and time-dependent DFT using B3LYP as basis function. Electron density distribution was delocalized on the phthalocyanine rings with electron static potential. Considerable separation of chemical shifts in {sup 13}C, {sup 14}N and {sup 1}H-NMR was originated from nuclear spin interaction between nitrogen and carbon atoms, nuclear quadrupole interaction based on EFG and η of central metal under crystal field. Calculated optical absorption at multi-excited process was derived from overlapping π-orbital on the phthalocyanine rings. The vibration modes in IR and Raman spectra were based on in-plane deformation and stretching vibrations of metal-ligand coordination bond on the deformed structure.
Authors:
;  [1]
  1. Department of Materials Science, The University of Shiga Prefecture 2500 Hassaka, Hikone, Shiga, 522-8533 (Japan)
Publication Date:
OSTI Identifier:
22494586
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:
37 INORGANIC, ORGANIC, PHYSICAL AND ANALYTICAL CHEMISTRY; 71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSICS; CARBON 13; DENSITY FUNCTIONAL METHOD; ELECTRONIC STRUCTURE; ENERGY ABSORPTION; HYDROGEN 1; MAGNETIC PROPERTIES; NITROGEN 14; NUCLEAR MAGNETIC RESONANCE; OSCILLATION MODES; PHTHALOCYANINES; RAMAN SPECTRA; TIME DEPENDENCE