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Influence of different solvents in the tautomerism of 2, 2 ׳ – bipyridine- 3, 3-diol by DFT method

عنوان مقاله: Influence of different solvents in the tautomerism of 2, 2 ׳ – bipyridine- 3, 3-diol by DFT method
شناسه ملی مقاله: ISPTC18_039
منتشر شده در هجدهمین همایش شیمی فیزیک ایران در سال 1394
مشخصات نویسندگان مقاله:

Z Barfarak - Department of Chemistry, Payame Noor University of Technology, Tehran, Iran
M Oftadeh - Department of Chemistry, Payame Noor University of Technology, Tehran, Iran
F Ravari - Department of Chemistry, Payame Noor University of Technology, Tehran, Iran

خلاصه مقاله:
[2,2′-bipyridyl]-3,3′-diol (BP(OH)2) has two hydrogen bond and can be used as probe for thebiological studies. It produces diketo (DK) tautomer in triplet excited state (T1) by the excitedstate intramolecular proton transfer (ESIPT) process. We investigate its environment changeby simulation of excited state in different solvents by CIS method. It found that DK tautomeris sensitive to solvent polarity and slightly depend to the hydrogen-bonding ability of solvent.

صفحه اختصاصی مقاله و دریافت فایل کامل: https://civilica.com/doc/552498/