A SIFT-MS study of positive and negative ion chemistry of theortho-,meta- andpara-isomers of cymene, cresol, and ethylphenol

Swift, Stefan J; Sixtová, Nikola; Omezzine Gnioua, Maroua; Španěl, Patrik

doi:10.1039/d3cp02123h

Cited by 4 publications

(2 citation statements)

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“…By using B3LYP 40 widely used approach that strikes a balance between accuracy and computational cost, making it suitable for a broad range of applications in computational chemistry. [41][42][43] The dispersion correction, GD3-BJ, 44 and option DFT calculations are used to include dispersion (van der Waals) interactions in the calculations. The GD3-BJ method is an extension of Grimme's D3 dispersion correction, 45 which includes the Becke-Johnson damping factor to provide correct dispersion interaction effects.…”

Section: Methodsmentioning

confidence: 99%

“…The double asterisks (**) indicate that additional diffuse functions are included in the basis set, which improves the description of electron density and related chemical properties. The B3LYP/6‐311++G** method is a widely used approach that strikes a balance between accuracy and computational cost, making it suitable for a broad range of applications in computational chemistry 41–43 . The dispersion correction, GD3‐BJ, 44 and option DFT calculations are used to include dispersion (van der Waals) interactions in the calculations.…”

Section: Methodsmentioning

confidence: 99%

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Integrating density functional theory and chemical ionization mass spectrometry techniques to assess benzophenone derivatives in food packaging: implications for enhancing food quality and safety

Bhatia

2024

J Mass Spectrom

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Benzophenone and related derivatives are widely used as photoinitiators for food packaging to cure inks or lacquers with ultraviolet (UV) light on cardboard and paper. However, there are concerns about the potential health risks of their migration into food. Knowing the physical and chemical properties of benzophenone and its derivatives could play a significant role in their quantification and analysis using chemical ionization mass spectrometry (CI‐MS) methods. These parameters are evaluated using B3LYP/6‐311++** density functional theory (DFT) implemented on Gaussian code. Ion–molecule chemistry through the selection of reagent ions, reaction energetics and kinetics, thermodynamic stability, and reactivity of molecules deemed to foster VOC identification and quantification via CI‐MS techniques. The VOCs under study are expected to undergo exothermic reactions from H3O+, NH4+, NO+, and O2+ ions, except endothermic proton transfer from NH4+ to 2‐hydroxy‐4‐methoxybenzophenone and 2,3,4‐trihydroxy benzophenone. These compounds possess less proton affinities than NH3 and are least stable in their protonated forms. The DFT computed properties provide the basis for developing reliable and accurate methods to detect and measure the presence of benzophenone and its derivatives in packaging materials and food products.

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Section: Methodsmentioning

confidence: 99%

Section: Methodsmentioning

confidence: 99%

Integrating density functional theory and chemical ionization mass spectrometry techniques to assess benzophenone derivatives in food packaging: implications for enhancing food quality and safety

Bhatia

2024

J Mass Spectrom

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Computational insights into phthalate ester‐linked VOCs: A density functional theory (DFT)‐based approach for chemical ionization mass spectrometry (CI‐MS) analysis

Bhatia

2024

Rapid Comm Mass Spectrometry

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RationaleThe presence of volatile organic compounds (VOCs), notably diethyl phthalate, dimethyl phthalate, di‐n‐butyl phthalate, di(2‐ethylhexyl) phthalate, and similar compounds in soft drinks, raises significant concerns due to their known or potential adverse health effects. Monitoring these compounds is imperative to comprehend their implications on human health and the overall quality of soft drinks. Chemical ionization mass spectrometry (CI‐MS) techniques emerge as powerful tools for VOC quantification in soft drinks, offering fast analysis times, high detection sensitivity, real‐time analysis capabilities, and versatility across various scientific fields.MethodsAchieving absolute quantification of VOCs using proton transfer reaction mass spectrometry (PTR‐MS) presents challenges, with individual VOC calibration proving labor intensive. Theoretical approaches pioneered by Su and colleagues, including density functional theory (DFT), offer avenues for approximating VOC concentrations and understanding ion‐molecule reactions. Specifically, DFT method B3LYP/6–311++G(d, p) computes molecular parameters like dipole moment, polarizability, proton affinity, and ionization energy for large phthalate esters. Rate constants of ion‐molecule reactions are determined using the parametrized trajectory method under varying E/N and temperature conditions.ResultsThe analysis of computed parameters across seven complex molecules reveals notable findings. Bis(2‐methoxyethyl) phthalate, for instance, exhibits a superior dipole moment, suggesting intensified electrostatic interactions with ions and heightened rate constants. The increased proton affinity observed in certain molecules renders them suitable for specific ionization methods. Furthermore, enthalpy change and free energy computations affirm the reactivity of ions with phthalate esters, with distinct variations noted in rate constants based on dipole moment and polarizability.ConclusionsIn conclusion, the parametrized trajectory method, coupled with computational analysis of molecular parameters, offers a means to compute rate constants for ion‐molecule reactions, enabling determination of VOC concentrations in soft drinks without external calibration standards in PTR‐MS analyses. The observed variations in rate constants with temperature and reagent ions align with collision theory principles and existing literature findings, underscoring the utility of these approaches in VOC identification and quantification using PTR‐MS.

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Mass spectrometric analysis of exhaled breath: Recent advances and future perspectives

2023

TrAC Trends in Analytical Chemistry

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A SIFT-MS study of positive and negative ion chemistry of theortho-,meta- andpara-isomers of cymene, cresol, and ethylphenol

Abstract: Selected Ion Flow Tube Mass Spectrometry (SIFT-MS) is a soft ionisation technique based on gas phase ion molecule reaction kinetics for quantification of trace amounts volatile organic compound vapours. One...

Cited by 4 publications

References 30 publications

Integrating density functional theory and chemical ionization mass spectrometry techniques to assess benzophenone derivatives in food packaging: implications for enhancing food quality and safety

Integrating density functional theory and chemical ionization mass spectrometry techniques to assess benzophenone derivatives in food packaging: implications for enhancing food quality and safety

Computational insights into phthalate ester‐linked VOCs: A density functional theory (DFT)‐based approach for chemical ionization mass spectrometry (CI‐MS) analysis

Mass spectrometric analysis of exhaled breath: Recent advances and future perspectives

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