Abstract
A series of structurally closely related phthalocyaninato zinc(II) complexes fused with different number and/or disposition of 15-crown-5 groups at the peripheral positions Zn(Pc′) (1-6) [Pc′ = Pc, Pc(15C5), Pc(opp-15C5)2, Pc(adj-15C5)2, Pc(15C5)3, Pc(15C5)4; Pc = unsubstituted phthalocyaninate; Pc(15C5) = 2,3-(15-crown-5)phthalocyaninate; Pc(opp-15C5)2 = 2,3,16,17-bis(15-crown-5)phthalocyaninate; Pc(adj-15C5)2 = 2,3,9,10-bis(15-crown-5)phthalocyaninate; Pc(15C5)3 = 2,3,9,10,16,17-tris(15-crown-5)phthalocyaninate; Pc(15C5)4 = 2,3,9,10,16,17,24,25-tetrakis(15-crown-5)phthalocyaninate] have been designed, prepared, and spectroscopically characterized. The effect of number and dispositions of 15-crown-5 moieties on their electronic and vibrational spectroscopic properties was understood by systematic investigation over the electronic absorption, infra-red (IR), and Raman spectra of this series of phthalocyaninato zinc complexes. In addition, density functional theory (DFT) and time-dependent density functional theory (TD-DFT) calculations were carried out to comparatively describe the molecular structures, atomic charges, electronic absorption spectra, infrared (IR), and Raman spectra of 1-6, revealing the nature of the main transitions in electronic absorption spectra and identifying the vibration modes in the IR and Raman spectra of the series of six complexes with the assistance of animated pictures produced on the basis of the normal coordinates.
| Original language | English (US) |
|---|---|
| Pages (from-to) | 627-635 |
| Number of pages | 9 |
| Journal | Spectrochimica Acta - Part A: Molecular and Biomolecular Spectroscopy |
| Volume | 72 |
| Issue number | 3 |
| DOIs | |
| State | Published - Apr 2009 |
| Externally published | Yes |
Keywords
- Crown ether
- Density functional theory (DFT)
- Electronic absorption spectrum
- Phthalocyanine
- Vibrational spectrum
ASJC Scopus subject areas
- Analytical Chemistry
- Instrumentation
- Atomic and Molecular Physics, and Optics
- Spectroscopy