The following information was submitted:
Transactions: WSEAS TRANSACTIONS ON BIOLOGY AND BIOMEDICINE
Transactions ID Number: 53-464
Full Name: Sorour Hasani
Position: Student
Age: ON
Sex: Female
Address: iran-tehran
Country: IRAN
Tel: 021-77367684
Tel prefix: 021-77385411
Fax: 021-77052228
E-mail address: sorour.hasani@gmail.com
Other E-mails: hadi-bagheri-86@yahoo.com
Title of the Paper: The relation of Temperature & Heat Capacity of 17Tautomers of 4-Amino-5-Flouro-6-Hydroxy-2-H-on(OHFC)
Authors as they appear in the Paper: sorour.hasani
Email addresses of all the authors: sorour.hasani@gmail.com
Number of paper pages: 10
Abstract: The relation of Temperature & Heat Capacity of 17Tautomers of 4-Amino-5-Flouro-6-Hydroxy-2-H-on(OHFC) Sorour Hasani aDepartment of Chemistry, University of Tehran, Tehran ,Iran Email address:sorour.hasani@gmail.com bDepartment of Physics, University of Shahrood, Iran 1 Introduction Nucleic acids are polymer molecules composed of two kinds of bases , purine , and pyrimidine [1]. Tautomerism as one of the possible mechanism of mutation in DNA , has extended area for studies[2]. Tautomerism of nitrogen heterocycles has long been associated in molecular biology with the natural purines and pyrimidines, and the presumed role of their rare tautomeric forms in spontaneous mutagenesis. 5-flucytosine [FC] that uses as antifungal agent is an antifungal agent used for the treatment of severe fungal. The 19F NMR analysis of biofluids shows two compounds involving a direct metabolism of 5-FC were found that one of them is 6-Hydroxy-5- Flucytosine (OHFC) [3]. In the present !
work, optimized geometries of 17 possible tautomers of The (OHFC) will be studied with the DFT quantum calcutaions at the 6-31G** basis set level. According to The presence of 17 possible tautomers and 30 tautomeric equilibria we will investigate the effect of temperature on Heat capacity for each tautomers. 2 computational methods In this paper for determinating of optimized geometries and energy of different tautomers of OHFC, quantum calculations at B3LYP level were used with the 6-31G** basis set. The thermodynamic properties and the effect of changes of temperature (298°K-398°K) on tautomeric equilibria of OHFC were obtained by using of the frequency calculations. All calculations were carried out by using Gussian 98. 3 Results and discussion The 6-31G**optimized geometry OHFC1 is shown in fig.1.According to that atom (H) is moving between which two atoms,we considered structural models of CO,CN,NN,NO that order of these models is given in Table1. One of study !
that we performed, is investigation of effect of temperature on CP of
tautomers. For this studying, we change temperature of reaction from 298 K to 398 . The calculations were performed at B3LYP/6-31G** level. Through these changes of temperature on equilibria with assumption of that P is constant we can apply Cp= dH/dT (Eq.1) and investigate changing fig.1.Structure of OHFC1 with use C_v+R=C_P (Eq.2 ).For calculation of these heat capacity , we use the out puts of gussian. 4 conclusion : In this study we consider different structural models and focus on effect of temperature on Cp.For the considered reactions, temperature of considered reactions become decisive factor for thermodynamic conditions. we can say that ,as temperature is increasing , value of heat capacity increase and if a compound is complicated ,increasing of temperature will becom more.we can see this changing in Fig.2. Fig.2.The effect of temperature on CP 17 tautomers of OHFC. Keywords: 6-Hydroxy-5-Flucytosine , Antifungal, , Mutation, Nucleotid bases, Tautom!
erism. References [1] J. S. KwiatkowskriI., J. bartl and W. B. Person.J. Am.Chem. Soc. 110, 2353 (1988). [2] J.D. Watson, F.H.C. Crick, Nature 171 (1953) 964–967. [3]Organic Syntheses, Coll. Vol. 4, p.182 (1963); Vol. 35, p.34 (1955)
Keywords: 6-Hydroxy-5-Flourocytosine,Antifungal, , Mutation, Nucleotid bases, Tautomerism.
EXTENSION of the file: .pdf
Special (Invited) Session: The Effect of Temperature on CN model of Tautomeric Equilibria of 6-Hydroxy-5-
Organizer of the Session: sorour.hasani, Behzad chahkandi
How Did you learn about congress: computational method in chemistry
IP ADDRESS: 79.132.197.22
