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DFT theoretical studies of anions of aniline and its several derivatives

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Abstract

Detailed studies of the molecular and electronic structures, vibrational frequencies, and infrared intensities of [M −] and [M-H −] anions of aniline and its derivatives (2-, 3-, 4-fluoroanilines, N-[(2E)-1-methylbut-2-en-1-yl]aniline, (2-cyclopent-2-en-1-ylphenyl)amine, N-[(2E)-1-methylbut-2-en-1-yl]aniline, and N-cyclopent-2-en-1-ylaniline) have been carried out using the density functional method with UB3LYP functional and 6-31G** basis set augmented with sp diffuse functions on nitrogen, fluorine, and three carbon atoms of benzene ring (in 2, 4, and 6 positions). For comparison, similar calculations were carried out for the closed-shell neutral molecules ([M]). The studies have provided detailed insight into the structure changes that take place in negative ions of aniline and its derivatives.

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Acknowledgments

This study was partially supported by the RFBR Grants No 08-03-00415a and 08-01-97028-r.

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Authors and Affiliations

  1. Laboratory of Molecular Spectroscopy, Department of Physical Chemistry, Faculty of Chemistry, Moscow State University, Moscow, Russia, 119991

    N. I. Vakula, G. M. Kuramshina & Yu. A. Pentin

  2. Birsk State Social Pedagogical Academy, Birsk, Russia, 452453

    S. F. Makhmutova

Authors
  1. N. I. Vakula
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  2. G. M. Kuramshina
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  3. S. F. Makhmutova
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  4. Yu. A. Pentin
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Correspondence to G. M. Kuramshina.

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Vakula, N.I., Kuramshina, G.M., Makhmutova, S.F. et al. DFT theoretical studies of anions of aniline and its several derivatives. Struct Chem 22, 345–356 (2011). https://doi.org/10.1007/s11224-010-9724-5

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  • DOI: https://doi.org/10.1007/s11224-010-9724-5

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