Photoionization of Benzophenone in the Gas Phase: Theory and Experiment

Khemiri, Noura; Messaoudi, Sabri; Abderrabba, Manef; Spighi, Gloria; Gaveau, M.‐A.; Briant, M.; Soep, B.; Mestdagh, J. M.; Hochlaf, M.; Poisson, L.

doi:10.1021/acs.jpca.5b02706

Cited by 7 publications

(16 citation statements)

References 44 publications

Supporting

Mentioning

Contrasting

Order By: Relevance

“…These values are in good agreement with the DFT reported results, PA (904.73 KJ/mol), IE (8.68 eV), and EA (0.50 eV) in Table 1. Noura et al 50 computed vertical IE = 8.78 eV using RCCSD(t)/cc‐PVDZ; however, adiabatic IE = 8.51 eV and HOMO (7.21 Ev)‐LUMO (1.88 eV) values were obtained using PBE0/aug‐cc‐PVTZ methods. Tsegaye 51 obtained

{\mu}_{\mathrm{D}}

= 3.02 Debye, HOMO (7.23 eV), and LUMO (2.46 eV) with B3LYP/6‐311G are consistent with reported values in Table 1 obtained using more wide basis sets and dispersion corrected DFT.…”

Section: Resultsmentioning

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

View full text Add to dashboard Cite

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.

show abstract

{\mu}_{\mathrm{D}}

= 3.02 Debye, HOMO (7.23 eV), and LUMO (2.46 eV) with B3LYP/6‐311G are consistent with reported values in Table 1 obtained using more wide basis sets and dispersion corrected DFT.…”

Section: Resultsmentioning

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

View full text Add to dashboard Cite

show abstract

“…The low photon energy This journal is © the Owner Societies 2019 part, below 11 eV, has been published already. 8 The entire energy range is shown here. The green one, a full-SPES, was constructed by considering photoelectrons of energy smaller than 0.1 eV when projecting the SPES-matrix.…”

Section: Slow Photoelectron Spectra (Spes)mentioning

confidence: 99%

“…They are the origin of a complex vibrational structure, revealed by photoelectron spectroscopy 7 and Slow PhotoElectron Spectroscopy (SPES). 8 These deformations likely stimulate fragmentation of the benzophenone cation when enough excess energy is available. To our knowledge, these dissociative photoionization channels have not been documented yet using the SPES technique, although this technique proved its efficiency to This journal is © the Owner Societies 2019 unravel complex photodissociation dynamics, in particular when autoionizing states are involved.…”

Section: Introductionmentioning

confidence: 99%

Energetics and ionization dynamics of two diarylketone molecules: benzophenone and fluorenone

Gouid

Röder

Miranda

et al. 2019

Phys. Chem. Chem. Phys.

Self Cite

View full text Add to dashboard Cite

show abstract

“…This increased T R may be attributed to the decreased polarity of benzophenone after biofield energy treatment. Further, the decreased polarity after biofield treatment may be due to change in planarity of the two benzene ring that resulted into higher T R [2,16,17].…”

Section: Hplc Analysismentioning

confidence: 99%

“…The UV absorption arises from the conjugation of the electrons between the two benzene rings and the carbonyl C=O group ( Figure 1) [2].…”

Section: Introductionmentioning

confidence: 99%

Thermal, Spectroscopic and Chromatographic Characterization of Biofield Energy Treated Benzophenone

Trivedi¹,

Branton²,

Trivedi³

et al. 2015

SJAC

View full text Add to dashboard Cite

Abstract:The aim of the present study was to evaluate the impact of biofield energy treatment on the thermal, spectroscopic, and chemical properties of benzophenone. The study was done using various analytical methods such as gas chromatography-mass spectrometry (GC-MS), high performance liquid chromatography (HPLC), differential scanning calorimetry (DSC), Fourier transform infrared (FT-IR) spectroscopy, and ultraviolet-visible (UV-Vis) spectroscopy. The benzophenone sample was divided into two parts, one part was subjected to Mr. Trivedi's biofield energy treatment, called as treated and the other part was remained as untreated, called as control. Mass spectra showed the molecular ion peak at m/z = 182 in control and all the treated benzophenone samples with different intensities (treated samples further divided in to three parts, T1, T2, and T3 for GC-MS study). The isotopic abundance ratio of 2 H/ 1 H, 13 C/ 12 C (PM+1)/PM and in treated sample was decreased by 44.87% in T2 and slightly increased upto 5.79% in case of T1 as compared to the control [where, PM-primary molecule, (PM+1)-isotopic molecule either for 13 C or 2 H]. Moreover, isotopic abundance ratio of 18 O/ 16 O (PM+2)/PM in the treated sample was increased up to 22.64% in T3. The retention time of treated benzophenone was slightly increased (0.88 min) as compared to the control in HPLC chromatogram. The DSC data exhibited that the heat of degradation of treated benzophenone was increased by 674.16% as compared to the control. While, C=O stretching frequency of treated sample was shifted by 6 cm -1 to low energy region in FT-IR spectroscopy. Further, the UV-Vis spectra of control sample showed characteristic absorption peaks at 210 nm and 257 nm that was blue shifted to 205 nm and 252 nm, respectively in the treated sample. These results suggested that biofield treatment has significantly altered the thermal, spectroscopic, and chemical properties of benzophenone, which could make them more useful as reaction intermediate in industrial applications.

show abstract

Photoionization of Benzophenone in the Gas Phase: Theory and Experiment

Cited by 7 publications

References 44 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

Energetics and ionization dynamics of two diarylketone molecules: benzophenone and fluorenone

Thermal, Spectroscopic and Chromatographic Characterization of Biofield Energy Treated Benzophenone

Contact Info

Product

Resources

About