Dissociation energies of the benzene dimer and dimer cation

Grover, J. R.; Walters, E. A.; Hui, E. T.

doi:10.1021/j100296a026

Cited by 200 publications

(196 citation statements)

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“…It is likely that if ionization proceeds through R3, the number of molecules that can be detected will be reduced as the ionization energy for the benzene dimer cation has been measured to be significantly less (ca. 8.6 eV) than the monomer (Grover et al, 1987).…”

Section: Introductionmentioning

confidence: 87%

“…Downstream of the orifice, gas flow is passed through an α-emitting polonium-210 source (NRD 2021-1000 at 10 mCi initial activity). N + 2 ions are formed via electron transfer reactions with α particles (R4) and go on to ionize neutral benzene (Grover et al, 1987) to form a distribution of benzene cations (C 6 H 6 ) + n (n = 1, 2, . .…”

Section: Reagent-ion Generation and Chemistrymentioning

confidence: 99%

“…1b). This suggests that the reagent-ion distribution primarily exists as n ≥ 2 in the CI-ToFMS IMR as well, but the field strength of the RF-only quadrupole ion guide in the CDC of the CI-ToFMS exceeds the benzene dimer bind-ing energy of 15.3 kcal mol −1 (Grover et al, 1987) despite operating at a relatively weak field strength. Unfortunately, even in the CI-QMS, significant declustering occurs between the IMR and the mass analyzer.…”

Section: Factors Controlling Primary Ion Distributionsmentioning

confidence: 99%

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Revisiting benzene cluster cations for the chemical ionization of dimethyl sulfide and select volatile organic compounds

et al. 2016

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Abstract. Benzene cluster cations were revisited as a sensitive and selective reagent ion for the chemical ionization of dimethyl sulfide (DMS) and a select group of volatile organic compounds (VOCs). Laboratory characterization was performed using both a new set of compounds (i.e., DMS, β-caryophyllene) as well as previously studied VOCs (i.e., isoprene, α-pinene). Using a field deployable chemical-ionization time-of-flight mass spectrometer (CIToFMS), benzene cluster cations demonstrated high sensitivity (> 1 ncps ppt −1 ) to DMS, isoprene, and α-pinene standards. Parallel measurements conducted using a chemicalionization quadrupole mass spectrometer, with a much weaker electric field, demonstrated that ion-molecule reactions likely proceed through a combination of ligandswitching and direct charge transfer mechanisms. Laboratory tests suggest that benzene cluster cations may be suitable for the selective ionization of sesquiterpenes, where minimal fragmentation (< 25 %) was observed for the detection of β-caryophyllene, a bicyclic sesquiterpene. The in-field stability of benzene cluster cations using CI-ToFMS was examined in the marine boundary layer during the High Wind Gas Exchange Study (HiWinGS). The use of benzene cluster cation chemistry for the selective detection of DMS was validated against an atmospheric pressure ionization mass spectrometer, where measurements from the two instruments were highly correlated (R 2 > 0.95, 10 s averages) over a wide range of sampling conditions.

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Section: Introductionmentioning

confidence: 87%

Section: Reagent-ion Generation and Chemistrymentioning

confidence: 99%

Section: Factors Controlling Primary Ion Distributionsmentioning

confidence: 99%

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Revisiting benzene cluster cations for the chemical ionization of dimethyl sulfide and select volatile organic compounds

et al. 2016

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“…237 To obtain the dissociation energy of the cation, D The Raman-excited complex was subsequently detected by one-color R2PI. The effect of dimer formation on these is not known; it could increase or decrease the ∆ZPVE.…”

Section: Large Differences Between the Pess Of The Neutral And Ion Grmentioning

confidence: 99%

Experimental and Theoretical Determination of Dissociation Energies of Dispersion-Dominated Aromatic Molecular Complexes

et al. 2016

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The dissociation energy (D 0 ) of an isolated and cold molecular complex in the gas-phase is a fundamental measure of the strength of the intermolecular interactions between its constituent moieties. Accurate D 0 values are important for the understanding of intermolecular bonding, for benchmarking high-level theoretical calculations and for the parametrization of force-field models used in fields ranging from crystallography to biochemistry. We re- 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59

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“…BOP were first 06003-p.17 Figure 16. Dissociation potential energy curves of the cationic benzene dimer in the stacked sandwich configuration calculated with SCC-DFTB and DFTB-VBCI [145] approaches, compared with experimental binding energies/enthalpy taken from (a) (Ref [146]), (b) (Ref [147]) and (c) (Ref [148]). defined by Abell [151] under the form…”

Section: Bond Order and Reactive Potentialsmentioning

confidence: 99%

Perspectives from Quantum Chemistry for molecules and nanograins with astrophysical Interest

Spiegelman

Rapacioli

Simon

2011

EPJ Web of Conferences

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Abstract. Quantum Chemistry methods offer powerful tools for the computation of various properties of molecules and nanoparticles or clusters such as structure, thermodynamics, infrared and electronic spectroscopy, in some cases on a routine basis. However, neither the accuracy nor the applicability of the various methods are uniform, and may depend strongly on the nature and the size of the compounds and the desired properties. The ab initio methods for approaching electronic structure can be classified into two classes. The first class includes wavefunction-based methods, namely post-Hartree Fock schemes in the framework of Configuration Interaction or Coupled Cluster schemes which can now be used for molecules containing up to a few ten atoms (for single geometry calculations) and are likely to provide accurate results whenever applicable. The second class of methods is that of density-based methods which cover systems between a few tens up to a few hundreds of atoms. It is often of broad applicability and satisfactorily accurate in many cases. For more extended systems or extensive calculations, tight-binding type approximations or evolved force-fields (based on bond-orders for instance) are also quite promising. In this overview, we will briefly remind the basics of standard Quantum Chemistry methods and provide a survey of present trends which should be of interest for astrochemistry simulations at the atomic scale.

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Dissociation energies of the benzene dimer and dimer cation

Cited by 200 publications

References 0 publications

Revisiting benzene cluster cations for the chemical ionization of dimethyl sulfide and select volatile organic compounds

Revisiting benzene cluster cations for the chemical ionization of dimethyl sulfide and select volatile organic compounds

Experimental and Theoretical Determination of Dissociation Energies of Dispersion-Dominated Aromatic Molecular Complexes

Perspectives from Quantum Chemistry for molecules and nanograins with astrophysical Interest

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