Molecular simulation, vibrational spectroscopy and global reactivity descriptors of pseudoephedrine molecule in different phases and states

Rijal, Ramesh; Sah, Manoj; Lamichhane, Hari Prasad

doi:10.1016/j.heliyon.2023.e14801

Cited by 11 publications

(4 citation statements)

References 21 publications

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“…UV/Vis spectroscopy is employed to scrutinize electronic transitions in both organic and inorganic molecules upon absorption of UV or visible light. This method measures the wavelength and intensity of absorbed UV and visible light, providing insights into the electronic structure of the sample molecule [34] . The absorption of radiation results in the promotion of electrons from the ground state to the excited state within the functional group referred to as the ‘chromophore’.…”

Section: Resultsmentioning

confidence: 99%

Unveiling the Multifaceted Nature of 4‐(4‐Methylphenyl Thio)benzophenone: Electronic Structure and Excited States in Gas Phase and Solvents

Bhatia

2024

ChemistrySelect

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Benzophenone and its derivatives are widely used as UV filters and UV‐ink photoinitiators. The photoinitiating properties of benzophenones depend on their degree of conjugation and delocalization within the molecule. By understanding how conjugation, delocalization, and different substituents affect these properties, benzophenone derivatives can be customized for specific applications. Using quantum mechanical calculations based on B3LYP/6‐311++G(d, p) density functional theory (DFT), chemical reactivity, stability, and photoinitiating capabilities of 4‐(4‐methylphenylthio)benzophenone are analyzed. This includes studying its physical and chemical properties in the gas phase, as well as its excited state electronic transitions, vibrational characteristics, and spectroscopic properties both in gas phase and in various solvents. The DFT‐computed infrared spectra match experimental results. The UV/Visible spectra shows absorption towards longer wavelengths due to extended delocalization of π‐electrons. In different solvents with varying polarity, the absorption spectra exhibit high‐intensity peaks, shift in excitation energy and wavelengths based on the polarity of the solvent. This knowledge allows for the development of novel initiators with customized light absorption, excited state lifetimes, and reaction selectivities, which can enhance processes like UV‐curing, photopolymerization, and other light‐driven reactions.

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Section: Resultsmentioning

confidence: 99%

Unveiling the Multifaceted Nature of 4‐(4‐Methylphenyl Thio)benzophenone: Electronic Structure and Excited States in Gas Phase and Solvents

Bhatia

2024

ChemistrySelect

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“…They are the primary orbitals involved in chemical stability [ 28 ]. The energy difference between them is typically the lowest-energy electronic excitation that a molecule is capable of experiencing [ 29 , 30 ].…”

Section: Resultsmentioning

confidence: 99%

Physical analysis of aspirin in different phases and states using density functional theory

Sah,

Khadka,

Lamichhane

et al. 2024

Heliyon

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“…Computational Profile. To calculate the quantum chemical parameters of phenolic compounds, GaussView 6.0, ChemDraw Version (19.1), Chem 3D 19.1, and Gaussian 09 24 Revision-D.01-SMP 25,26,26,27 programs were used frequently. 28 For the calculations of geometric parameters, DFT was used at the Becke3−Lee−Yang−Parr (B3LYP) level with an extended basis set, 6-311G.…”

Section: Methodsmentioning

confidence: 99%

Combined Experimental and Theoretical Insights: Spectroscopic and Molecular Investigation of Polyphenols from Fagonia indica via DFT, UV–vis, and FT-IR Approaches

Riaz,

Parveen,

Rashid

et al. 2023

ACS Omega

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This review deals with computational study of polyphenolic compounds of medicinal importance and interest for drug development. Herein, four polyphenolic compounds comprising catechol (1), caffeic acid (II), gallic acid (III), and pyrogallol (IV) have been isolated from a medicinal specie, Fagonia indica, by applying silica gel column chromatography. These compounds were identified by using gas chromatography−mass spectrometry (GC−MS) analysis and confirmed by geometric computational analysis. According to computational results, caffeic acid has shown the highest biological activation due to higher chemical softness, electronegativity (χ (eV) = −648.644), and electrostatic potential value (−8.424 × 10 −2 to +8.424 × 10 −2 ), while smaller values of chemical potential (−0.269), E LUMO (−0.080), and energy gap (ΔE = 0.149). The Mulliken atomic charges were calculated by using DFT/B3LYP with basis set 6-311G for the determination of active sites. The oxygen atom of catechol showed highest nucleophilic characteristic with a more negative charge (08 = −0.695), and pyrogallol indicated a strong electrophilic center at C14 = 0.415 with a higher positive charge. Moreover, UV−visible absorption spectra and a detailed study of vibrational frequencies for all phenolic compounds by employing the DFT approach with 3-21G, 6-31G, and 6-311G basis sets at the ground-state level showed the great agreement with experimental results. ANOVA has been applied to validate the theoretical data. Results suggest that compounds I− IV are suitable in diverse fields.

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Molecular simulation, vibrational spectroscopy and global reactivity descriptors of pseudoephedrine molecule in different phases and states

Cited by 11 publications

References 21 publications

Unveiling the Multifaceted Nature of 4‐(4‐Methylphenyl Thio)benzophenone: Electronic Structure and Excited States in Gas Phase and Solvents

Unveiling the Multifaceted Nature of 4‐(4‐Methylphenyl Thio)benzophenone: Electronic Structure and Excited States in Gas Phase and Solvents

Physical analysis of aspirin in different phases and states using density functional theory

Combined Experimental and Theoretical Insights: Spectroscopic and Molecular Investigation of Polyphenols from Fagonia indica via DFT, UV–vis, and FT-IR Approaches

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