Binding energies of small benzene clusters

Krause, H.; Ernstberger, B.; Neusser, H. J.

doi:10.1016/0009-2614(91)80010-u

Cited by 203 publications

(177 citation statements)

References 17 publications

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“…Kim et al studied the parameters that 64 control the benzene cation cluster distribution (C6H6) + ·(C6H6)n at the operational conditions of the 65 CI-ToFMS, concluding that, for the specific operating conditions used, the reagent ion within the 66 ion-molecule reaction chamber was primarily in the form of the benzene dimer or larger clusters 67 (Kim et al, 2016). This conclusion is in agreement with studies showing that the dissociation 68 energy of the benzene cation dimer is significantly higher than that of the trimer or larger benzene 69 cation clusters (Krause et al, 1991), suggesting that ionization in the CI-ToFMS by benzene cluster 70 cations proceeds primarily through clusters that are at least the size of the benzene cation dimer. 71…”

Section: Both Of These Processes Impact 42supporting

confidence: 90%

The sensitivity of benzene cluster cation chemical ionization mass spectrometry to select biogenic terpenes

Lavi¹,

Vermeuel²,

Novak³

et al. 2017

Preprint

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10Benzene cluster cations are a sensitive and selective reagent ion for chemical ionization of select 11 biogenic volatile organic compounds. We have previously reported the sensitivity of a field 12 deployable chemical ionization time-of-flight mass spectrometer (CI-ToFMS), using benzene 13 cluster cation ion chemistry, for detection of dimethyl sulfide, isoprene and alpha pinene. Here, 14we present laboratory measurements of the sensitivity of the same instrument to a series of 15 terpenes, including isoprene, -pinene, -pinene, D-limonene, ocimene, -myrcene, farnesene, -16 humulene, -caryophyllene and isolongifolene at atmospherically relevant mixing ratios (< 100 17 pptv). In addition, we determine the dependence of CI-ToFMS sensitivity on the reagent ion 18 neutral delivery concentration, the instrument electric field strength and water vapor concentration. 19We show that isoprene is primarily detected as an adduct (C5H8·C6H6 , typical of the boreal forest during summer. 24Sesquiterpenes are detected primarily as the molecular ion (C15H24 + ) with an average sensitivity, 25 across the four measured compounds, of 9.6 ± 2.3 ncps ppt -1 that is also independent of specific 26 humidity. Comparable sensitivities across broad classes of terpenes (e.g., monoterpenes and 27 sesquiterpenes), coupled to the limited dependence on specific humidity, suggests that benzene 28 cluster cation CI-ToFMS is suitable for field studies of biosphere-atmosphere interactions. 29 31Atmos. Meas. Tech. Discuss., https://doi

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Section: Both Of These Processes Impact 42supporting

confidence: 90%

The sensitivity of benzene cluster cation chemical ionization mass spectrometry to select biogenic terpenes

Lavi¹,

Vermeuel²,

Novak³

et al. 2017

Preprint

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“…For interactions between two aromatic systems, two geometries are predominant: one, where two rings are parallel to each other, and the perpendicular, edge-to-face arrangement. High-accuracy ab initio CCSD(T) quantum chemical calculations of the dimerisation energy of benzene predict these two geometries to be isoenergetic (Hobza et al, 1996), which agrees with experimental results qualitatively and quantitatively (Grover et al, 1987, Krause et al, 1991). …”

Section: Interactions Mediated By Aromatic Ringssupporting

confidence: 75%

Thermodynamics of Ligand-Protein Interactions: Implications for Molecular Design

Bronowska¹

2011

Thermodynamics - Interaction Studies - Solids, Liquids and Gases

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“…20) to allow for the maximum dispersive interaction between the two rings. Experiments performed about 15 years ago initially supported this conclu-sion 236,237 , but were soon contradicted by hole-burning 238 and microwave 239 studies. Both these studies supported a T-shaped (see Fig.…”

Section: The Benzene Dimer: a Test Case For Our Understandingmentioning

confidence: 99%

The World of Non-Covalent Interactions: 2006

Hobza¹,

Zahradník²,

Müller‐Dethlefs³

2006

Collect. Czech. Chem. Commun.

247

235

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The review focusses on the fundamental importance of non-covalent interactions in nature by illustrating specific examples from chemistry, physics and the biosciences. Laser spectroscopic methods and both ab initio and molecular modelling procedures used for the study of non-covalent interactions in molecular clusters are briefly outlined. The role of structure and geometry, stabilization energy, potential and free energy surfaces for molecular clusters is extensively discussed in the light of the most advanced ab initio computational results for the CCSD(T) method, extrapolated to the CBS limit. The most important types of non-covalent complexes are classified and several small and medium size non-covalent systems, including H-bonded and improper H-bonded complexes, nucleic acid base pairs, and peptides and proteins are discussed with some detail. Finally, we evaluate the interpretation of experimental results in comparison with state of the art theoretical models: this is illustrated for phenol...Ar, the benzene dimer and nucleic acid base pairs. A review with 270 references.

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Binding energies of small benzene clusters

Cited by 203 publications

References 17 publications

The sensitivity of benzene cluster cation chemical ionization mass spectrometry to select biogenic terpenes

The sensitivity of benzene cluster cation chemical ionization mass spectrometry to select biogenic terpenes

Thermodynamics of Ligand-Protein Interactions: Implications for Molecular Design

The World of Non-Covalent Interactions: 2006

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