Theoretical studies on tautomeri sm of (N- N) ۶-Hydroxide ۵-Flourocytosine

Molec ule۵-Flourocytosine is one of the derivativ es of pyrim idine that its aspiration is dangerous[۱]. the investigated molecule ۶ -Hydroxide ۵-Flourocytosine that its tautomer in the gas ph ase and the calculate with the use of density function theory with method of DFT which is one of the functions in the B۳LYP in level B۳LYP /۶-۳۱۱++G(d,p)[۲]. Under the figure we see m olecule ۶-H ydroxide ۵-F lourocytosine.we in vestigated it , it has ۱۰ tautomerism and ۵ toau tomers has the possibility of the sh ift of (N-N).drawi ng the molecules with the softwa re Gauss v iew and c alculated with the Gau ssian ۰۳software has been done[۳].the intended temperature is ۲۹۸.۱۵ oK. at first we, optimize d the struct ures and the n we do the frequency accounting o n them.