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Materiale Plastice
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Materiale Plastice (Mater. Plast.), Year 2013, Volume 50, Issue 4,





CRISTINA MARCELA RUSU* Theoretical and Experimental Estimation of some Electro - Optical Parameters of B12 Vitamin in Polar Solvents


Abstract:
The aim of this paper is the study of the influence of some solvents on the electronic absorbtion spectra of B12 vitamin by using the cell model of pure liquid proposed by Takehiro Abe. The radius of the first and second solvatation sphere, the number of particles from the first two solvatation sphere were calculated and then it was estimated the potential interaction by dispersion forces between the spectrally active molecule (vitamin B12) and the solvent molecules which surrounded it. The linear dependence between a and b Abe coefficients permits to estimate the polarizability and the dipole moment of the spectrally active molecule (B12 vitamin) in the first excited state. Some electrical parameters were calculated after Langevin dynamics applied to investigate system. Keywords: Vitamin B12, electronic absorbtion spectra, polarizability in the electronic state, Langevin dynamics, total energy



Issue: 2013 Volume 50, Issue 4
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