Quantum chemical calculations of nicotine and caffeine molecule in gas phase and solvent using DFT methods

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

doi:10.1016/j.heliyon.2022.e12494

Cited by 9 publications

(4 citation statements)

References 36 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%

“…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'. Each transition occurs between specific energy levels (molecular orbitals), giving rise to peaks in the spectrum.…”

Section: Uv/vis Spectramentioning

confidence: 99%

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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%

Section: Uv/vis Spectramentioning

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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“…After extracting 200 uncorrelated snapshots from the trajectory and cutting them into a solute-centered sphere with a radius of 17 Å (Figure 1), QM/FQ calculations were carried out at the B3LYP/6-311++G(d, p)/FQ level in the Gaussian16 package [90] exploiting the FQ parametrization proposed by Rick et al [91]. The same QM level of theory has been employed in other computational works concerning caffeine and xanthines [38][39][40]47,61,63,70,77]. In spectral calculations, the caffeine molecule is the only part of the system treated at the QM level.…”

Section: Methodsmentioning

confidence: 99%

“…Some of the experiments refer to the hydrated and anhydrous crystalline caffeine [42,68,73,74], whereas others cover caffeine solutions [29,75] and the effect of different pH values on the Raman spectra [19,42]. Calculations have also been used as guidelines for a reliable and complete vibrational assignment [19,40,42,60,76,77]. Since caffeine does not have tautomers in water, only small changes are appreciated in the peak assignments for the crystalline and solvated forms.…”

Section: Spontaneous Raman and Uv Resonance Raman Spectramentioning

confidence: 99%

The Role of Hydrogen Bonding in the Raman Spectral Signals of Caffeine in Aqueous Solution

Gómez,

Cappelli

2024

Molecules

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The identification and quantification of caffeine is a common need in the food and pharmaceutical industries and lately also in the field of environmental science. For that purpose, Raman spectroscopy has been used as an analytical technique, but the interpretation of the spectra requires reliable and accurate computational protocols, especially as regards the Resonance Raman (RR) variant. Herein, caffeine solutions are sampled using Molecular Dynamics simulations. Upon quantification of the strength of the non-covalent intermolecular interactions such as hydrogen bonding between caffeine and water, UV-Vis, Raman, and RR spectra are computed. The results provide general insights into the hydrogen bonding role in mediating the Raman spectral signals of caffeine in aqueous solution. Also, by analyzing the dependence of RR enhancement on the absorption spectrum of caffeine, it is proposed that the sensitivity of the RR technique could be exploited at excitation wavelengths moderately far from 266 nm, yet achieving very low detection limits in the quantification caffeine content.

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Comparative computational analysis of orthoconic antiferroelectric liquid crystals: DFT analysis

Garg,

Shariq,

Alathlawi

et al. 2024

J Mol Model

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Quantum chemical calculations of nicotine and caffeine molecule in gas phase and solvent using DFT methods

Cited by 9 publications

References 36 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

The Role of Hydrogen Bonding in the Raman Spectral Signals of Caffeine in Aqueous Solution

Comparative computational analysis of orthoconic antiferroelectric liquid crystals: DFT analysis

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