8741

8102

كارشناسي ارشد

شيمي فيزيك

اصفهان: دانشگاه صنعتي اصفهان، دانشكده شيمي

1392

سيزده،57ص.: مصور،جدول،نمودار

ص.ع.به فارسي و انگليسي

حسين فرخ پور، عليرضا نجفي

محمود تبريزچي

31/1/93

عبدالحسين دباغ، كيامرث اسكندري

شيمي

ID8102

Theorical study of the intermolecular interaction of 5 amino tetrazolewith hydrazine and calculating the gas phase standard enthalpy formation of hydrazinium 5 amino tetrazolate Mohamad Bagher Eghbalsaeid Eghbal1989@yahoo com january 2014 Department of Chemistry Isfahan University of Technology Isfahan 84156 83111 IranDegree M Sc Lanquage FarsiSupervisor Dr Hossain Farrokhpour E mail farrokhphossein@gmail comSupervisor Dr Alireza Najafi chermahini E mail anajafi@cc iut ac irAbstractHydrazinium 5 amino tetrazolate is one of the most important explosive materials which isproduced by the reaction between hydrazine and 5 amino tetrazole In the present study theintermolecular interaction of hydrazine with seven stable tautomers of 5 amino tetrazole iscalculated in the gas phase and different solvents including water ethanol and DMSO Forthis purpose twenty five configurations of hydrazinium 5 amino tetrazolate were obtainedby optimizing calculations using the density functional theory DFT and perturativemethod separately and the value of interaction energy for each configuration has beenreported Using the experimental standard enthalpy formations fH g of hydrazine 5 amino tetrazole and calculating the interaction energy for each configuration the H f gasfor each configuration of Hydrazinium 5 amino tetrazolate is obtaind Finally consideringthe population ratios of different configurations and their standard enthalpy formations asingle value for fH g of 5 amino tetrazolate at two employed levels of theory is obtaind Keywords 5 aminoTetrazole Hydrazine DFT MP2 Intermolecular intraction Explosive enthalpy Formation

حسين فرخ پور، عليرضا نجفي

محمود تبريزچي

عبدالحسين دباغ، كيامرث اسكندري