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کاربرد نوع شرط:
- جایگاه : پژوهشی
- مجله: International Journal of New Chemistry
- نوع مقاله: Journal Article
- کلمات کلیدی: Density functional theory,Fullerene,C20,C24,C60,RDX and Explosives
- چکیده:
- چکیده انگلیسی: In this study derivatives of energetic matter RDX with Fullerenes has different carbon in different temperature conditions, by Using density functional theory Were studied. For this purpose, at the first, the materials were geometrical optimized, then the calculation related to thermodynamic parameters on all of them were done. Then the process of changes parameters dependents on energy including capacity specific heat, enthalpy, entropy, Gibbs free energy towards Molecular mass, volume molecule, measured level in this study at Certain temperature, relative to each other Was evaluated.
- انتشار مقاله: 12-06-1397
- نویسندگان: Somayeh Pourkarim,Hamideh Shahzad
- مشاهده
- جایگاه : پژوهشی
- مجله: International Journal of New Chemistry
- نوع مقاله: Journal Article
- کلمات کلیدی: NBO,Natural charge,Glycine,Alanine
- چکیده:
- چکیده انگلیسی: In this paper, the quantum chemistry calculations related to the structural parameter of the three anions and the resulting complexes with glycine and alanine have been performed. The calculations were carried out using the HF and DFT method and in the base series 6-31G *. Natural Transplantation Orbital (NBO), hybrid capacity for bindings and is obtained. The ratio of the internal electrons, Valance and Reedberg to the natural charge of atoms and its relation with complex stability have been considered.
- انتشار مقاله: 02-03-1398
- نویسندگان: Hamideh Shahzad,Hamideh Shahzad,Hamideh Shahzad
- مشاهده
- جایگاه : پژوهشی
- مجله: Asian Journal of Green Chemistry
- نوع مقاله: Journal Article
- کلمات کلیدی: Density functional theory,Cytarabine,fullerene C60,Nano drug
- چکیده:
- چکیده انگلیسی: In this research study, stability, chemical properties, and thermodynamic parameters nano-derivatives of the cytarabine with the fullerene C60 nanostructure were calculated in the range of 298.15-310.15 K at the B3LYP/6-31G* level of theory. Possible isomers of the cytarabine (four different configurations) with C60 molecule were considered, and the effect of temperature on the thermodynamic parameters was studied. The adsorption energy, Gibbs free energy changes (ΔGad), enthalpy (ΔHad) variations, thermodynamic equilibrium constant, specific heat capacity, chemical hardness, energy gap, and electrophilicity were evaluated, as well. The results indicated that the adsorption of the cytarabine with fullerene C60 is spontaneous. In addition, the calculated specific heat capacity values revealed that, the C60 can be utilized as a sensing material in the construction of thermal biosensors for cytarabine determination.
- انتشار مقاله: 11-03-1398
- نویسندگان: Hamideh Shahzad,Roya Ahmadi,Shabnam Sheshmani
- مشاهده