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Information Journal Paper

Title

Nitrogen Inversion in N-Phenylaziridines: A Hammett Study via MP2

Pages

  159-166

Abstract

 Trivalent nitrogen compounds are almost tetrahedral so that the lone pair occupies one of the tetrahedral positions. This, in turn, causes the inversion of these tetrahedral molecules. In this study, N-inversion in N-phenylaziridines (without substituent and with a substituent group (F, Cl, Br, CN, NH2, NO2, OH, and Me) in both para and meta positions of the phenyl ring) was studiedby the Gaussian 09 program. The optimum geometric structures of initial and transition states were obtained using ab initio calculations at the MP2\6-31G* level of theory and in both the gas phase and CH2Cl2 solvent. The effects of the different substituent groups on kinetic parameters were studied and then Hammett curves were plottedthrough the Hammett equation. With respect to the obtained rate constants and Hammett curves, it can be concluded that the electron-withdrawing substituents increase the rate of inversion due to withdrawing of nitrogen lone pair towards themselves, and therefore, generating a stabilizing resonance current. Conversely, the electron-donating substituents decrease the rate of inversion. The transition state in an inversion of a n-phenylaziridine molecule with para-substituted NO2group has the lowest activation energy.

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    • Cite

    APA: Copy

    ALI ASGARI, SAFA, & Atri, Ehsan. (2018). Nitrogen Inversion in N-Phenylaziridines: A Hammett Study via MP2. NASHRIEH SHIMI VA MOHANDESI SHIMI IRAN (PERSIAN), 37(1 ), 159-166. SID. https://sid.ir/paper/26128/en

    Vancouver: Copy

    ALI ASGARI SAFA, Atri Ehsan. Nitrogen Inversion in N-Phenylaziridines: A Hammett Study via MP2. NASHRIEH SHIMI VA MOHANDESI SHIMI IRAN (PERSIAN)[Internet]. 2018;37(1 ):159-166. Available from: https://sid.ir/paper/26128/en

    IEEE: Copy

    SAFA ALI ASGARI, and Ehsan Atri, “Nitrogen Inversion in N-Phenylaziridines: A Hammett Study via MP2,” NASHRIEH SHIMI VA MOHANDESI SHIMI IRAN (PERSIAN), vol. 37, no. 1 , pp. 159–166, 2018, [Online]. Available: https://sid.ir/paper/26128/en

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