Theoretical calculation of thermodynamic and kinetic quantities for 1 3 dipolar cycloaddition reactions between Nitril Oxides R–CNO (R = H CH3 Ph and Ph(CH3)3) with 7–۱۰ membered simple cycloalkynes

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 Theoretical calculation of thermodynamic and kinetic quantities for 1 3 dipolar cycloaddition reactions between Nitril Oxides R–CNO (R = H CH3 Ph and Ph(CH3)3) with 7–۱۰ membered simple cycloalkynes دارای ۱۳ صفحه می باشد و دارای تنظیمات در microsoft word می باشد و آماده پرینت یا چاپ است

فایل ورد Theoretical calculation of thermodynamic and kinetic quantities for 1 3 dipolar cycloaddition reactions between Nitril Oxides R–CNO (R = H CH3 Ph and Ph(CH3)3) with 7–۱۰ membered simple cycloalkynes  کاملا فرمت بندی و تنظیم شده در استاندارد دانشگاه  و مراکز دولتی می باشد.

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بخشی از متن Theoretical calculation of thermodynamic and kinetic quantities for 1 3 dipolar cycloaddition reactions between Nitril Oxides R–CNO (R = H CH3 Ph and Ph(CH3)3) with 7–۱۰ membered simple cycloalkynes :

تعداد صفحات :۱۳

چکیده مقاله:

The strain energy and reactivity in the cycloalkynes increase as the size of the ring decreases . In this study, the reactivity and strain energy effect of the simple cycloalkynes with substituted Nitril Oxides R–CNO (R = H, CH3, Ph and Ph(CH3)3)) by B3LYP/6-31G* level method will be discussed. The investigation of the structured properties, theoretical thermodynamic and kinetic data, i.e., rG, G*, rate constants of the reactions in 298 K and effects of Electron-withdrawing and electron-donating groups on interaction of the LUMO with the HOMO o f the dipole and dipolarophile will be presented. The results show increasing in the G* by increasing the ring size and decreasing the strain energy of cycloalkynes. Also the rate constants and the free energies changes in reactions increases as the size of the ring decreases.