Theoretical study of NMR, infrared and Raman spectra on triple-decker phthalocyanines
- Department of Materials Science, The University of Shiga Prefecture 2500 Hassaka, Hikone, Shiga, 522-8533 (Japan)
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.
- OSTI ID:
- 22494586
- Journal Information:
- AIP Conference Proceedings, Vol. 1709, 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); ISSN 0094-243X
- Country of Publication:
- United States
- Language:
- English
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Related Subjects
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