X-ray, IR, Raman and DFT study of new bifunctional ligand-1,10-phenanthroline-5,6-crown-12-O4
Details
Serval ID
serval:BIB_D027979AD055
Type
Article: article from journal or magazin.
Collection
Publications
Institution
Title
X-ray, IR, Raman and DFT study of new bifunctional ligand-1,10-phenanthroline-5,6-crown-12-O4
Journal
Journal of Molecular Structure
ISSN-L
0022-2860
Publication state
Published
Issued date
2007
Peer-reviewed
Oui
Volume
828
Pages
1-9
Language
english
Abstract
The diffraction-quality crystals of the new bifunctional ligand
1,10-phenanthroline-5,6-crown-12-04 were grown and the crystal structure
of this compound was obtained. B3LYP method was used for the geometry
optimization, frequency analysis and IR and Raman intensities
calculation of 1,10-phenanthroline-5,6-crown-12-04 (phencrown) and its
parent 1,10-phenanthroline (Phen). The experimental IR and Raman spectra
of investigated solid samples were obtained and interpreted on the base
of the DFT calculations. (c) 2006 Elsevier B.V. All rights reserved.
1,10-phenanthroline-5,6-crown-12-04 were grown and the crystal structure
of this compound was obtained. B3LYP method was used for the geometry
optimization, frequency analysis and IR and Raman intensities
calculation of 1,10-phenanthroline-5,6-crown-12-04 (phencrown) and its
parent 1,10-phenanthroline (Phen). The experimental IR and Raman spectra
of investigated solid samples were obtained and interpreted on the base
of the DFT calculations. (c) 2006 Elsevier B.V. All rights reserved.
Create date
18/10/2012 20:43
Last modification date
20/08/2019 15:50
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