Structural and spectroscopic properties of the second generation phosphorus-viologen ¡°molecular asterisk¡±

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• 作者：V.L. Furer ; A.E. V ; ukov ; N. Katir ; J.P. Majoral ; A. El Kadib ; A.M. Caminade ; M. Bousmina ; V.I. Kovalenko
• 关键词：Phosphorus&ndash ; viologen asterisks ; Infrared spectra ; Raman spectra
• 刊名：Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy
• 出版年：2013
• 出版时间：November, 2013
• 年：2013
• 卷：115
• 期：Complete
• 页码：183-190
• 全文大小：910 K

文摘

The FTIR and FT Raman spectra of the second generation phosphorus-viologen ¡°molecular asterisk¡± G₂ built from cyclotriphosphazene core with 12 viologen units and 6 terminal phosphonate groups have been recorded and analyzed. The experimental X-ray data of 1,1-bis(4-formylbenzyl)-4,4¡ä-bipyridinium bis(hexaflurophosphate) was used in molecular modeling studies. The optimization of isolated 1,1-bis(4-formylbenzyl)-4,4¡ä-bipyridinium (BFBP) molecule without counter ions does not lead to significant changes of dihedral angles, thus the molecular conformation does not depend on interactions with the counter ions. The structural optimization and normal mode analysis were performed for G₂ on the basis of the density functional theory (DFT). The calculated geometrical parameters and harmonic vibrational frequencies are predicted in a good agreement with the experimental data. It was found that G₂ has a kind of ¡°egg timer¡± structure with planar OC₆H₄CHNN(CH₃) fragments and slightly non-planar cyclotriphosphazene core. The experimental IR and Raman spectra of G₂ were interpreted by means of potential energy distribution.