Volume 18, Issue 1 ((Iranian Journal of Physics Research,Spring 2018)                   IJPR 2018, 18(1): 139-150 | Back to browse issues page

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Janbazi M, Taghipour Azar Y, Ziaie F. Investigation of solution effect on the EPR spectrum of alanine radicals based on density functional theory . IJPR. 2018; 18 (1) :139-150
URL: http://ijpr.iut.ac.ir/article-1-2313-en.html
1. Radiation Application Research School, Nuclear Science & Technology Research Institute, Tehran, Iran , fziaie@aeoi.org,ir
Abstract:   (3543 Views)

In this study, based on Density Functional Theory (DFT), the effect of solution on the g-tensor, hyperfine coupling constant of atoms and finally the EPR spectrum of alanine free radicals induced by ionizing radiation such as electron and gamma was investigated using implicit models such as COSMO, and explicit models such as introducing hydrogen bonds to the cluster structures. The obtained results confirmed a good consistency between the g-tensor and hyperfine coupling constant of atoms and the experimental data in the solution as well as qualitatively in the crystal by the introduction of the hydrogen bond of the water molecule to the cluster models. The use of different clusters in constituting hydrogen bonds between water molecule and radicals indicated that in the first shell, four, seven and six water molecules were needed for R1, R2 and R3 radicals, respectively. Moreover, the effect of solution on EPR spectrum was analyzed in a manner that the identity of the radical remained unchanged.  

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Type of Study: Research | Subject: Condensed Matter Physics

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