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۱Theoretical 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 7–10 membered simple cycloalkynes
نویسنده(ها): ،
اطلاعات انتشار: دومین کنفرانس بین المللی یافته های نوین پژوهشی در شیمی و مهندسی شیمی، سال
تعداد صفحات: ۱۰
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.<\div>

۲Theoretical Study of Ene–reaction of allylic Grignard reagents
نویسنده(ها): ،
اطلاعات انتشار: دومین کنفرانس بین المللی یافته های نوین پژوهشی در شیمی و مهندسی شیمی، سال
تعداد صفحات: ۹
The allyl compounds of Mg, react with an olefin by inversion of the allyl group via a six center transition state. These precyclic reactions may be one of the most important classes of organic reactions. The reactions of propenyl magnesium halides with ethylene were studied using ab initio calculations. The methods used for calculations are RHF, B3LYP and MP2 with 6–31G* basis set. We have investigated the structural properties, theoretical thermodynamic and kinetic data i.e. rate constants of the reactions.<\div>
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