Downloads: 3 | Views: 187 | Weekly Hits: ⮙2 | Monthly Hits: ⮙2
Research Paper | Physics | India | Volume 12 Issue 3, March 2023 | Popularity: 4.8 / 10
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
DOI: https://www.doi.org/10.21275/SR23323132100
Make Sure to Disable the Pop-Up Blocker of Web Browser
Similar Articles
Downloads: 0
Research Paper, Physics, India, Volume 11 Issue 1, January 2022
Pages: 939 - 942Quantum Mechanical Study of 4, 4'-Disubstituted Biphenyls: Part III: HO (CH2)5OC6H4. C6H4CN
Devesh Kumar
Downloads: 1 | Monthly Hits: ⮙1
Research Paper, Physics, India, Volume 2 Issue 12, December 2013
Pages: 460 - 464Quantum Computational Ab-initio Methods with Different Perturbation Theories and their Application to Nonlinear Optical Material Investigations
Ram Kumar
Downloads: 5 | Weekly Hits: ⮙1 | Monthly Hits: ⮙1
Research Paper, Physics, India, Volume 12 Issue 8, August 2023
Pages: 2227 - 2238Quantum Chemical Analysis of 4-Styryltriphenylamine Blue Dopant: Insights from Density Functional Theory and AIM Theory
S. Palanisamy, K. Selvaraju