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Investigation of amine inversion dynamics in ortho and meta substituted anilines by G3XMP2 theory | Abstract

Der Pharma Chemica
Journal for Medicinal Chemistry, Pharmaceutical Chemistry, Pharmaceutical Sciences and Computational Chemistry

ISSN: 0975-413X
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Abstract

Investigation of amine inversion dynamics in ortho and meta substituted anilines by G3XMP2 theory

Author(s): Krishnan Chandrasekaran

G3XMP2 investigation of amine inversion dynamics of meta and ortho aniline have been studied extensively in this report. It reveals that ortho substituent decreases the inversion barrier by proximity electrical effects. Electronegative substituent at the ortho position forms strong intramolecular hydrogen bond with the amine group and promotes planar configuration. However, electron donating substituent increases the inversion barrier due to steric effects and causes non-planar configuration. Meta substituent alters the amine configuration based on the inductive effects. Electronegative substituents present in meta aniline derivative induces planar amine configuration by negative inductive effects.


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