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September 10, 2025Himalayan Journal of Science and TechnologyOpen Access

First-Principles Calculations to Investigate Structural, Spectroscopic Features, Electronic and Thermodynamic Properties of Trichloroacetaldehyde

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Authors

BBBishwo BasnetAMAbhishek Rana MagarRGRabin Ghimire

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Overview

Density functional theory reveals structural and electronic properties of trichloroacetaldehyde, suggesting reactivity and stability implications.

Key Points

  • The HOMO-LUMO energy gap of trichloroacetaldehyde is 5.99 eV, indicating its significant stability index.
  • FT-IR spectroscopy shows key vibrational modes like C-H stretching at 2974 cm-1, essential for molecular characterization.
  • Electrostatic potential analysis demonstrates the highest electrophilic activity near oxygen and nucleophilic activity near hydrogen.
  • Thermodynamic parameters such as heat capacity and entropy increase with temperature, impacting the substance's behavior.

Cite This Study

Basnet et al. (2024) studied this question.

synapsesocial.com/papers/68c1e17054b1d3bfb60fe6aehttps://doi.org/10.3126/hijost.v8i1.83091
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