8435

7816

كارشناسي ارشد

شيمي فيزيك

اصفهان: دانشگاه صنعتي اصفهان، دانشكده شيمي

1392

ده،101ص.: مصور،جدول،نمودار

ص.ع.به فارسي و انگليسي

حسين فرخ پور

محمود تبريزچي

1/11/92

حسن حدادزاده، مهدي رنجبر

شيمي

ID7816

به فارسي و انگليسي: قابل رويت در نسخه ديجيتالي

115 89 Radermacher P Kowski K Hopf H Klein D Klein O Suhrada C Photoelectron Spectra and Electronic Structures of Highly Substituted Polyenes J Mol Struct Vol 567 568 PP 11 18 2001 90 Ghosh D Isayev O Slipchenko V L Krylov A I Effect of Solvation on theVertical Ionization Energy of Thymine From Microhydration to Bulk J Phys Chem A Vol 115 PP 6028 6038 2011 90 Cauet E Valiev M Weare J H Vertical Ionization Potentials of Nucleobases in aFully Solvated DNA Environment J Phys Chem A Vol 114 PP 5886 5894 2010 91 Crespo Hernandez C E Arce R Ishikawa Y Gorb L Leszcynski J Close DavidM Ab Initio Ionization Energy Thresholds of DNA and RNA Bases in Gas Phase and inAqueous Solution J Phys Chem A Vol 108 PP 6373 6377 2004 92 Close D M Calculation of the Ionization Potentials of the DNA Bases in Aqueous Medium J Phys Chem A Vol 108 PP 10376 10379 2004 Calculation of Photoelectron Spectra of Some Important Biological Molecules Using Symmetry Adapted Cluster Configuration Interaction SAC CI Maryam Ghandehari M Ghandehari@ch iut ac ir 2013 Department of Chemistry Isfahan University of Technology Isfahan 84156 83111 IranDegree M Sc Language FarsiSupervisor Dr Hossein Farrokhpour E mail farrokhphossein@gmail com h farrokh@cc iut ac irAbstract One of the most important physico chemical properties of biomolecules is their ionization potentials Forexample when a photoionization or photoabsorption process occurs in a biological system such as living cells it may cause certain photobiological effects on the system such as damage cell death or mutation Therefore knowing the values of ionization energies of biomolecules is important for unraveling the mechanism ofprotein DNA and cell damage due to photoionization Photoelectron spectroscopy is a powerful technique thatis mostly used for determining ionization energies of atoms and molecules Nevertheless There are twolimitations for directly extracting ionization energies from the observed features in the recorded photoelectronspectra especially for biological molecules The first limitation is related to the overlap of the ionization bandsso that the spectrum exhibits broad overlapping bands with little evidence of vibrational structure Therefore the assignment of spectrum only based upon the ionization energies obtained for the observed features iscomplicated and ambiguous The second limitation is related to the molecules with more than one stableconformers and tautomers In this case the recorded photoelectron spectrum is related to more than oneconformer and tautomer and it is a weighted sum of the photoelectron spectra of the contributing tautomersand conformers Considering these two limitations it is difficult to obtain information from photoelectronspectrum without any theoretical calculations These two limitations are more evident in the assignment and

حسين فرخ پور

محمود تبريزچي

حسن حدادزاده، مهدي رنجبر