شماره ركورد كنفرانس :
4865
عنوان مقاله :
First Principles Calculation to Investigate of Temperature and Environmental Effect on the EPR Properties of α-Aminoisobutyric acid Radicals in Aqueous Solution at Different pH Values
پديدآورندگان :
Janbazia M mjanbazi@aeoi.org.ir Nuclear Science and Technology Research Institute , .T. Azarb Y y.t.azar@gmail.com Nuclear Science and Technology Research Institute , Ziaiea F fziaie@aeoi.org.ir Nuclear Science and Technology Research Institute , Shadmanc M shadman@znu.ac.ir University of Zanjan
كليدواژه :
Ionization Radiation , Dosimetry , Radical α , Aminoisobutyric , EPR , ab , initio calculation , Solution.
عنوان كنفرانس :
بيست و دومين كنفرانس ملي شيمي فيزيك ايران
چكيده فارسي :
In this study, hydrogen bonds and temperature effects on EPR parameters of the α-Aminoisobutyric radicals in acidic and alkali solutions investigated by means of density function theory. The formation of hydrogen bonds between the water molecules with the hydrogen atoms of the amino group and the oxygen atoms of the carboxylic group have a significant effect on the EPR parameters. A good agreement was obtained between the simulation results obtained from the calculations and the experimental results
