Density Function Theory Study on the Reaction Mechanism of Cerium with Oxygen for Ce-bearing Aerosol Particle Formation

Xie, Bin; Wang, Qingqing; Long, Xinggui; Hu, Sheng; Gao, Tao

doi:10.1007/s11595-020-2285-6

Cited by 3 publications

(2 citation statements)

References 8 publications

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“…The blue and green lines in the DOS spectrum show the levels of HOMO and LUMO. The spatial redistribution of the frontier orbital is a three-dimensional representation of the local density of states, which visually shows the electron density of the molecule [28]. The variation of the HOMO-LUMO gap can be confirmed with the DOS spectrum [29].…”

Section: Density Of Statesmentioning

confidence: 74%

Computational Study of Benzothiazole Derivatives for Conformational, Thermodynamic and Spectroscopic Features and Their Potential to Act as Antibacterials

et al. 2022

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Benzothiazole analogs are very interesting due to their potential activity against several infections. In this research, five benzothiazole derivatives were studied using density functional theory calculations. The optimized geometry, geometrical parameters and vibrational spectra were analyzed. The charge distribution diagrams, such as FMO (HOMO-LUMO), energies of HOMO-LUMO, polarizability, hyperpolarizability, MESP and density of states, were calculated. The computed energies of HOMO and LUMO showed that the transfer of charge occurred within the compound. The effect of the change of substituents on the ring on the value of the HOMO-LUMO energy gap was also observed. It was observed that, in this series, compound 4 with CF3 substituent had the lowest energy gap of HOMO-LUMO, and compound 5 with no substituent had highest HOMO-LUMO energy gap. From the energies of HOMO and LUMO, the reactivity descriptors, such as electron affinity (A), ionization potential (I), chemical softness (σ), chemical hardness (ƞ), electronic chemical potential (μ), electrophilicity index (ω), were calculated. In addition, the 13C and 1H NMR chemical shifts of the molecules were calculated using the gauge-independent atomic orbit (GIAO) method; the shifts were in good agreement with the experimental values. The anti-bacterial potential of compounds 1 to 5 was tested by molecular docking studies toward target proteins 2KAU and 7EL1 from Klebsiella aerogenes and Staphylococcus aureus. Compounds 3 and 1 showed high affinity toward 2KAU and 7EL1, respectively.

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Section: Density Of Statesmentioning

confidence: 74%

Computational Study of Benzothiazole Derivatives for Conformational, Thermodynamic and Spectroscopic Features and Their Potential to Act as Antibacterials

et al. 2022

View full text Add to dashboard Cite

show abstract

“…In the spectrum, the HOMO (Highest Occupied Molecular Orbital) and LUMO (Lowest Unoccupied Molecular Orbital) levels are represented by the blue and green lines, respectively. The spatial redistribution of electron density, depicted in a three-dimensional manner, shows the boundary trajectories, and provides insights into the local density of states [19]. The DOS spectrum is useful for confirming the variation in the HOMO-LUMO energy range [20].…”

Section: Density Of States (Dos)mentioning

confidence: 99%

Investigation of UV-Visible Absorption Quantum Effects Doped of Norepinephrine, Mg+2 Atom by Using DFT Method

KEBİROGLU,

YILMAZ

2023

Journal of Physical Chemistry and Functional Materials

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The research focused on investigating and optimizing the interaction of the hormone Norepinephrine (Noradrenaline), which acts as a neurotransmitter, with Mg+2 atoms at the molecular level. To do this, we used GaussView 6.0.16 to generate the molecular structure. Then, it employed Gaussian 09: AS64L-G09RevD.01 program to optimize the molecular structures of Norepinephrine using the DFT method and SDD basis set, and the Mg atom doped molecule using the DFT method and LanL2MB basis set. Various quantum mechanical calculations were conducted on the molecule, including Fourier Transform Infrared spectroscopy (FT-IR), Nuclear Magnetic Resonance Spectroscopy (NMR), HOMO-LUMO structure with the energy level diagram, UV-visible absorption, and density of states (DOS). These calculations provide important insights into the behavior and properties of the Norepinephrine-Mg+2 complex at the molecular level.

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Nuclear Magnetic Resonance and Quantum Chemical Calculations of Ca+2 Doped Norepinephrine Molecule by Using DFT and HF Methods

Yılmaz,

Kebiroglu

2024

International Journal of Pure and Applied Sciences

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Norepinephrine plays an important role in many processes such as stress response, attention, alertness, blood pressure regulation, neurotransmission and emotional states. In this study, the molecule was optimized in order to get knowledge about the formation of the Ca+2 doped norepinephrine complex and the functions of norepinephrine in neurotransmission or other cellular processes by interacting with calcium. Quantum mechanical calculations such as FT-IR, Nuclear Magnetic Resonance (NMR), HO-MO-LUMO structure with the energy level diagram, UV-visible absorption, The density of states (DOS) of the optimized molecule were performed. The physical and chemical structure characteristics of the norepinephrine molecule and the change of its structural properties by molecular bonding with Ca+2 were investigated.

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Density Function Theory Study on the Reaction Mechanism of Cerium with Oxygen for Ce-bearing Aerosol Particle Formation

Cited by 3 publications

References 8 publications

Computational Study of Benzothiazole Derivatives for Conformational, Thermodynamic and Spectroscopic Features and Their Potential to Act as Antibacterials

Computational Study of Benzothiazole Derivatives for Conformational, Thermodynamic and Spectroscopic Features and Their Potential to Act as Antibacterials

Investigation of UV-Visible Absorption Quantum Effects Doped of Norepinephrine, Mg+2 Atom by Using DFT Method

Nuclear Magnetic Resonance and Quantum Chemical Calculations of Ca+2 Doped Norepinephrine Molecule by Using DFT and HF Methods

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