Electron affinities of substituted nitrobenzenes from negative ion mass spectrometry lifetimes and literature electron affinities

Chen, Edward S.; Chen, Edward C. M.

doi:10.1002/rcm.8072

Cited by 19 publications

(5 citation statements)

References 9 publications

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“…In the practice of an electron transmission spectroscopy, a linear scaling of vacant π* MOs energies calculated at the B3LYP/6-31G(d) level is widely used [Eq. (8)]: [36] VAEðp * Þ ¼ 0:8065 � VOE þ 0:9194 eV, (8) here VAE means Vertical Attachment Energy, VOE -Virtual Orbital Energy. For the case of σ* CÀ Cl MO scaling procedure is following Equation ( 9): [37] VAEðs…”

Section: Chemphyschemmentioning

confidence: 99%

“…[5] Chen and Chen proposed to extend the range of possible τ 0 values up to 10 À 12 s for the case of 2-nitrotoluene. [8] Aromatic halogenated compounds demonstrate complex evolution upon electron capture. Being electron acceptors, halogenated arenes are able to form molecular anions that subsequently decay via either electron autodetachment or abstraction of halide anions.…”

Section: Introductionmentioning

confidence: 99%

“…The value of τ 0 depends on the structure of the anion and may vary from 10 −13 s for naphthoquinone derivatives [6] to 5×10 −13 s for benzene derivatives [5] . Chen and Chen proposed to extend the range of possible τ 0 values up to 10 −12 s for the case of 2‐nitrotoluene [8] …”

Section: Introductionmentioning

confidence: 99%

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Dissociative Electron Attachment to Hexachlorobenzene

et al. 2022

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Gas phase molecules of hexachlorobenzene (C 6 Cl 6 ) were investigated by means of dissociative electron attachment spectroscopy (DEAS). Three channels of molecular negative ions decay have been identified: abstraction of Cl À and Cl 2 À as well as electron detachment (τ a ~250 μs at 343 K). All three channels exhibit temperature dependence. The adiabatic electron affinity estimated using a simple but typically accurate Arrhenius model (EA a = 1.6-1.9 eV) turns out to be much higher than the quantum-chemical predictions (EA a = 0.9-1.0 eV). We discuss the possible reasons behind the observed discrepancy.

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Section: Chemphyschemmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

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Dissociative Electron Attachment to Hexachlorobenzene

et al. 2022

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“…Эта величина является параметром теории и может варьироваться от 10 −13 s для производных нафтохинона [11] до 5 • 10 −13 s для производных бензола [13]. Чен и Чен предлагают увеличить τ 0 до 10 −12 s для случая 2-нитробензола [14].…”

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Нековалентные Структуры Отрицательных Ионов, Образующиеся При Диссоциативном Захвате Электронов Молекулами

Асфандиаров¹,

Муфтахов²,

Сафронов³

et al. 2022

Журнал Технической Физики

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The method of dissociative electron attachment (DEA) spectroscopy was used to study the attachment of electrons to 1-chloronaphthalene molecules. It has been established that the dominant channel for the decay of molecular ions is the formation of Clˉ ions in three resonances at 0.7, 1.5, and 3.0 eV. Ions [M-H]ˉ and [M-Cl]ˉ are observed at energies from 3.5 to 8.5 eV and have two to three orders of magnitude lower formation cross sections. Long-lived molecular ions were not registered. Calculations in the DFT CAM B3LYP/6-311+G(d,p) approximation predict the presence of six stable anionic structures in which the chlorine anion is coordinated to the neutral residue via noncovalent H–Clˉ–H bonds. The electron affinity of the most stable of these structures coincides with the experimentally measured value EAa=0.2771±0.003 eV. These results agree with the previously obtained data on the DEA of molecules of bromine-substituted biphenyls, naphthalenes, and anthracenes and confirm the existence of anionic structures with non-covalent H–Hal–H bonds. Such non-covalent anion structures should be extremely reactive, which makes them promising for the synthesis of self-assembling hydrocarbon nanomembranes.

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“…This value is a parameter of the theory and can range from 10 −13 s for naphthoquinone [11] derivatives to 5 • 10 −13 s for benzene [13] derivatives. Chen and Chen propose to increase τ 0 to 10 −12 s for the case of 2-nitrobenzene [14].…”

Section: Introductionmentioning

confidence: 99%

Non-covalent structures of negative ions formed during the dissociative capture of electrons by molecules

et al. 2022

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The method of dissociative electron attachment (DEA) spectroscopy was used to study the attachment of electrons to 1-chloronaphthalene molecules. It has been established that the dominant channel for the decay of molecular ions is the formation of Cl- ions in three resonances at 0.7, 1.5, and 3.0 eV. Ions [M-H]- and [M-Cl]- are observed at energies from 3.5 to 8.5 eV and have two to three orders of magnitude lower formation cross sections. Long-lived molecular ions were not registered. Calculations in the DFT CAM B3LYP/6-311+G(d,p) approximation predict the presence of six stable anionic structures in which the chlorine anion is coordinated to the neutral residue via noncovalent H-Cl^--H bonds. The electron affinity of the most stable of these structures coincides with the experimentally measured value EA_a=0.2771±0.003 eV. These results agree with the previously obtained data on the DEA of molecules of bromine-substituted biphenyls, naphthalenes, and anthracenes and confirm the existence of anionic structures with non-covalent H-Hal-H bonds. Such non-covalent anion structures should be extremely reactive, which makes them promising for the synthesis of self-assembling hydrocarbon nanomembranes. Keywords: Attachment of electrons to molecules, electron affinity, potential surface, DFT calculations.

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Electron affinities of substituted nitrobenzenes from negative ion mass spectrometry lifetimes and literature electron affinities

Cited by 19 publications

References 9 publications

Dissociative Electron Attachment to Hexachlorobenzene

Dissociative Electron Attachment to Hexachlorobenzene

Нековалентные Структуры Отрицательных Ионов, Образующиеся При Диссоциативном Захвате Электронов Молекулами

Non-covalent structures of negative ions formed during the dissociative capture of electrons by molecules

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