International Journal of Science and Research (IJSR)

International Journal of Science and Research (IJSR)
Call for Papers | Fully Refereed | Open Access | Double Blind Peer Reviewed

ISSN: 2319-7064

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Research Paper | Physics | India | Volume 12 Issue 3, March 2023

Molecular Structure, Vibrational Analysis, Molecular Electrostatic Potential and HOMO-LUMO Analysis of 2, 3, 3, 3-Tetrafluoropropene (HFO-1234yf)-An Environment Friendly Refrigerant

Maya Yadav | Raj Kumar Singh Yadav

Abstract: The present study employs the DFT approach to perform a theoretical structural analysis of 2,3,3,3-Tetrafluoropropene (HFO-1234yf), which leads to the characterization of its molecular structure, harmonic vibrational frequencies, molecular properties, molecular electrostatic potential (MEP) mapping, and HOMO-LUMO analysis. The calculated geometrical parameters and frequencies of the fundamentals are determined to exhibit a satisfactory level of agreement with the experimental data.

Keywords: DFT, Optimized geometry, Vibrational frequencies

Edition: Volume 12 Issue 3, March 2023,

Pages: 1625 - 1631

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