DFT analysis: correlation of epinephrine HOMO-LUMO, refractive index, optical electronegativity, and electrical conductivity with substituted halogens (F, Cl, Br)
Purpose: Epinephrine (EP) may affect lipid and glucose metabolism in addition to haemodynamic parameters, according to a number of studies. This study’s primary goal was to provide a theoretical computer analysis of the EP molecule by including halogens like fluorine (F), chlorine (Cl), and bromine...
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| Format: | Article |
| Language: | English |
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Voronezh State University
2025-06-01
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| Series: | Конденсированные среды и межфазные границы |
| Subjects: | |
| Online Access: | https://journals.vsu.ru/kcmf/article/view/12822/13043 |
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| Summary: | Purpose: Epinephrine (EP) may affect lipid and glucose metabolism in addition to haemodynamic parameters, according to a number of studies. This study’s primary goal was to provide a theoretical computer analysis of the EP molecule by including halogens like fluorine (F), chlorine (Cl), and bromine (Br): (EP, EP-Br, EP-Cl, and EP-F).
Experimental part: The Gaussian program was used to obtain the optimal shape of the EP compound, and the DFT/6-311G (d,p) basis set and B3LYP level of theory were employed. Quantum chemistry properties were then analyzed, including the energy gap (EHOMO-ELUMO), reduced density gradient (RDG), density of states (DOS), and molecular electrostatic potential (MEP) on surfaces.
Conclusions: The results showed that the larger refractive index of the EP-F molecule was associated with a higher value of EP-F (0.446 eV-1) molecular softness, while the EP molecule exhibited higher hardness (η) (2.296 eV) and a smaller refractive index. On the other hand, a smaller bandgap for EP-F (4.483 eV) indicated reduced chemical stability, increased electron dispersion, a lower work function (2.40682 eV), and improved electrical conductivity (σ = 1.249). According to our Electron Localized Function (ELF) topological analysis data, the group of H atoms had a red patch around them, indicating an abundance of delocalized electrons |
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| ISSN: | 1606-867X |