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A Theoretical Study of Vibrational and Optical Properties of Isatin

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Abstract

In this study, density functional theory (DFT) calculations performed by using both non-periodic and periodic approaches have been employed to better understand the vibrational behavior of the N–H group, as well as some optical properties of isatin. The optimized molecular geometry and crystal structure obtained by using the isolated molecule, discrete water solvation, and solid-phase models are first presented. Then, starting from the optimized crystal structure obtained by using periodic boundary conditions, new calculations have been performed to predict the N–H stretching band position. These calculations show that the band previously observed experimentally at around 3445 cm−1 cannot be assigned to the N–H stretching mode. The origin of this band is attributed here to an external experimental factor due to the hygroscopicity of the sample. This explanation is supported by tracking the bands due to stretching and bending vibrations of water molecules in the calculated IR spectrum of isatin dimer-(H2O)3. Moreover, other DFT computations are carried out to predict some optical properties of the title compound like the dielectric function ε(ω), conductivity function σ(ω), refractive index n(ω), and extinction coefficient k(ω). Here, ε(ω), σ(ω), n(ω), and k(ω) are plotted for three different polarization directions of the incident electromagnetic wave: [100], [010], and [001]. The obtained results confirm the optical anisotropy character of isatin crystal.

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Data Availability

The datasets generated during and/or analyzed during the current study are available from the corresponding author on reasonable request.

Code Availability

The programs used in this study are available from the corresponding author on reasonable request.

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Funding

The MESRS provided financial support.

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Authors and Affiliations

  1. Laboratoire de Physique Des Techniques Expérimentales Et Ses Applications, Université de Médéa, Medea, Algeria

    Abdelali Boukaoud, Djamel Sebbar & Mourad Dehbaoui

  2. Department of Mechanical Engineering, Faculty of Science and Technology, University of Medea, Medea, Algeria

    Younes Chiba

  3. Laboratoire D’Etudes Des Surfaces Et Interfaces Des Matériaux Solides, University Ferhat Abbas Setif 1, 19000, Setif, Algeria

    Nacir Guechi

Authors
  1. Abdelali Boukaoud
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  2. Younes Chiba
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  4. Mourad Dehbaoui
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Correspondence to Abdelali Boukaoud.

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Boukaoud, A., Chiba, Y., Sebbar, D. et al. A Theoretical Study of Vibrational and Optical Properties of Isatin. Braz J Phys 51, 1207–1214 (2021). https://doi.org/10.1007/s13538-021-00924-5

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  • DOI: https://doi.org/10.1007/s13538-021-00924-5

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