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کاربرد نوع شرط:
- جایگاه : پژوهشی
- مجله: Iranian Journal of Chemistry and Chemical Engineering
- نوع مقاله: Journal Article
- کلمات کلیدی: Ab initio calculations,Density function theory,Allyl compounds,Organometal molecules,Moller plesset,Molecular modeling
- چکیده:
- چکیده انگلیسی: The reactions of propenyl magnesium halides with ethylene were studied using ab initio calculations. The structure of the transition state and the ground state were evaluated and obtained the structural properties, theoretical thermodynamic and kinetic data i.e. rate constants of the reactions. The methods used for calculations are RHF, B3LYP and MP2 with 6-31G* basis set. The comparison of the thermodynamic and kinetic data of the reactions showed that the chemical affinity of reactants increases by increasing the bond length of Mg-X in three methods. Also the results showed reactions would accelerate as increasing size of the halogen, by lowering or raising the HOMO or LUMO energies and decreasing the HOMO-LUMO energy gap.
- انتشار مقاله: 26-04-1395
- نویسندگان: Elahe Rajaeian,Avat (Arman) Taherpour
- مشاهده
- جایگاه : پژوهشی
- مجله: Advances in Nanochemistry
- نوع مقاله: Journal Article
- کلمات کلیدی: Anticancer medicines,Armchair (10,10) carbon nanotubes,Diffusion flow in SWCNTs,Semi-empirical/ PM6,MMFF94
- چکیده:
- چکیده انگلیسی: Cancer is one of the most challenging diseases for the reason that its therapy involves distinguishing normal healthy cells from affected cells. Carbon nanotubes (CNTs) play an important role in cancer therapy because of their unique properties. This study theoretically illustrates diffusion flow of anticancer medicines through single-wall armchair (10, 10) CNTs to investigate the possibility of using them in drug delivery. To investigate the movement of polyatomic molecular species through CNTs, the diffusion flow of anticancer medicines (Carmustine, Lomustine, Ifosfamide, Azathioprine, Gemcitabine, Procarbazine, Methotrexate) were modeled through single-wall armchair(10,10) CNTs. The selected method was Semi-empirical/PM6 to optimize the anticancer medicines and molecular mechanics (MMFF94 method) to optimize the selected CNT in this modeling. The different aspects were considered and discussed.
- انتشار مقاله: 05-02-1398
- نویسندگان: Avat (Arman) Taherpour,Azar Hassani Daramroudi,Rojin Kariminya
- مشاهده