Quantum mechanical studies on charge transfer complex of some Indolyl Schiffs bases with 1,3,5trinitrobenzene

Authors

  • K.K.Srivastava Department of Chemistry, Vinoba Bhave University, Hazaribagh.
  • Shubha Srivastava Department of Chemistry, Vinoba Bhave University, Hazaribagh.
  • Md. Tanweer Alam Department of Chemistry, KBW College, Hazaribagh India.
  • Rituraj Department of Chemistry, Vinoba Bhave University, Hazaribagh.

Keywords:

DFT, Indolyldiene anilinedrivatives, 1,3,5-trinitrobenzene HOMO, LUMO Binding energy

Abstract

The computational study on the non-covalent interactions of 1,3,5-trinitrobenzene (TNB) with some indolyl Schiff’s bases having four different interaction sites have been carried out by DFT, The geometry of the resulting charge transfer complex, the actual site of interaction, nature of  interactions and counterpoise corrected binding energies, etc. have been determined.

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Published

2025-09-30

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Vol. 1 No. 03 (2025): Extensive journal of applied sciences

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