Raman Tensor Calculation for Magnesium Phthalocyanine

نویسندگان

  • Jaroslav Tóbik
  • Erio Tosatti
چکیده

We present ab-initio density functional (DFT) calculations of the vibrational spectra of neutral Magnesium phthalocyanine (MgPc) molecule and of its Raman scattering intensities.

برای دانلود متن کامل این مقاله و بیش از 32 میلیون مقاله دیگر ابتدا ثبت نام کنید

ثبت نام

اگر عضو سایت هستید لطفا وارد حساب کاربری خود شوید

منابع مشابه

Effect of axial ligands on the spectroelectrochemical properties of zinc phthalocyanine films. In situ Raman and electroreflection spectra

Electroreflection and Raman spectra (in situ and ex situ) of zinc phthalocyanine (ZnPc) films (80 nm thick) have been studied. Raman spectra were resonantly and preresonantly enhanced. Both electroreflection and Raman experiments reveal the homogeneous inclusion of electrolyte anions upon oxidation of the film. The anions coordinate preferentially axial positions of the ZnPc molecule. This proc...

متن کامل

Phthalocyanines : structure and vibrations¤

Raman scattering for a range of metal phthalocyanines using excitation frequencies from 457.9 to 1064 nm have been interpreted in the light of the recent DFT calculation on zinc phthalocyanine. The intention was to determine the features of the spectra that might be used for in situ analysis of speciÐc phthalocyanines. 1 bands were found to be the most intense. The frequency of one band with a ...

متن کامل

Raman and Luminescent Spectra of Sulfonated Zn Phthalocyanine Enhanced by Gold Nanoparticles

Sulfonated Zn phthalocyanine, as a prospective photosensitizer in the photodynamic therapy of tumors, is investigated by means of Raman, infrared, and fluorescence spectroscopies. Conventional and surface-enhanced spectra from this photosensitizer are obtained and compared. Gold nano-islands attached to silica cores (Au-SiO2) are proposed as nanostructures providing plasmonically enhanced signa...

متن کامل

Optical Studies in Magnesium Phthalocyanine, Iron Phthalocyanine and Zinc Phthalocyanine Thin Films

Spectral studies of metal phthalocyanines are invaluable in the understanding of the electronic processes in phthalocyanines. The electronic overlap between the centrally substituted metal ion and the phthalocyanine ring can be observed from charge transfer (CT) transition between the central metal ion and the phthalocyanine ligand and point to extensive coupling between the two electronic syst...

متن کامل

Raman spectroscopy of phthalocyanines and their sulfonated derivatives

The aggregation and photochemistry of the copper (II) 3, 4 00, 4 00, 4 000-tetrasulfonated phthalocyanine, free base phthalocyanine and copper (II) phthalocyanine have been studied by UV–VIS absorption spectroscopy and resonance Raman spectroscopy (RRS). The vibrational mode n3 of (Cu(tsPc) 4K has been used as a probe in RRS measurements. The photochemistry of monomers and dimers of (Cu(tsPc) h...

متن کامل

ذخیره در منابع من


  با ذخیره ی این منبع در منابع من، دسترسی به آن را برای استفاده های بعدی آسان تر کنید

برای دانلود متن کامل این مقاله و بیش از 32 میلیون مقاله دیگر ابتدا ثبت نام کنید

ثبت نام

اگر عضو سایت هستید لطفا وارد حساب کاربری خود شوید

عنوان ژورنال:

دوره   شماره 

صفحات  -

تاریخ انتشار 2005