Objective: This article addresses the inversion dynamics of aniline and para-anilines by G3XMP2 theory and the effect of substituents on the inversion barrier.

Methods: The composite G3XMP2 method is used to evaluate the structural parameter, inversion barrier of aniline and para anilines.

Results: The investigation shows that the electron donating substituents increase the inversion barrier by mesomeric and hyper conjugative effects. Thus it favours a non-planar structure. Electron withdrawing substituents, however, promote the planar structure by strong inductive effects. Of all the ten substituents studied, amino group yields high inversion barrier and results in a non-planar configuration, while the nitroso group attains low inversion barrier and accounts for the planar structure of amine group.

Conclusion: The study concludes that the structure of amine group in aniline molecule is non-planar and its degree of non-planarity is heavily altered by the substituents.

Keywords: Inversion barrier, G3XMP2, Aniline, Amino group, Planarity



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How to Cite

K, C., and M. D. “G3XMP2 INVESTIGATION OF AMINE INVERSION IN ANILINE AND ITS PARA ANILINES”. Asian Journal of Pharmaceutical and Clinical Research, vol. 7, no. 5, Nov. 2014, pp. 78-81, https://innovareacademics.in/journals/index.php/ajpcr/article/view/2304.



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