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<p>Innovations in computational chemistry have significantly improved its efficacy and appeal as a new complementary discipline to experimental chemistry and also in research areas. The valuable heterocyclic compound 1,2,3,4 tetrahydrocarbazole is synthesized via Fischer indole synthesis and it has been characterized via sophisticated quantum chemical computationsDFT/B3LYP 6-311 + + G (d, p) basis set and B3LYP 6-311 + G (2d, p) GIAO basis set with Gaussain 09) and analytical spectroscopic methods using FT-IR, Mass spectroscopy, <sup>1</sup>H, and <sup>13</sup>C NMR in detail and compared the results with the observed values. To confirm and acquire understanding into, structural characteristics of 1,2,3,4 tetrahydrocarbazole, vibrational assignments, chemical shifts, electronic properties, and other molecular factors were measured and discussed thoroughly. To identify the reactive sites for the compound’s electron-rich and electron-poor regions, molecular electrostatic potential surfaces (MESP) were created. There is a proper agreement between the determined and the calculated values. The FMO is used to determine HOMO and LUMO energies show that the molecule undergoes charge transfer.</p> Graphical Abstract <p></p>

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Investigation on synthetic and computational studies of 1,2,3,4-tetrahydrocarbazole

  • 期刊论文

  • 出版模式：

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  • 发表日期：

    2026年2月9日

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  • S. Harini,
  • S. Nikila,
  • M. Sathiya,
  • M. Saravana Kumar,
  • U. Reeta Felscia,
  • S. Monisha,
  • S. Pavithra,
  • S. Guhanathan

摘要

Innovations in computational chemistry have significantly improved its efficacy and appeal as a new complementary discipline to experimental chemistry and also in research areas. The valuable heterocyclic compound 1,2,3,4 tetrahydrocarbazole is synthesized via Fischer indole synthesis and it has been characterized via sophisticated quantum chemical computationsDFT/B3LYP 6-311 + + G (d, p) basis set and B3LYP 6-311 + G (2d, p) GIAO basis set with Gaussain 09) and analytical spectroscopic methods using FT-IR, Mass spectroscopy, 1H, and 13C NMR in detail and compared the results with the observed values. To confirm and acquire understanding into, structural characteristics of 1,2,3,4 tetrahydrocarbazole, vibrational assignments, chemical shifts, electronic properties, and other molecular factors were measured and discussed thoroughly. To identify the reactive sites for the compound’s electron-rich and electron-poor regions, molecular electrostatic potential surfaces (MESP) were created. There is a proper agreement between the determined and the calculated values. The FMO is used to determine HOMO and LUMO energies show that the molecule undergoes charge transfer.

Graphical Abstract