Weak carbonyl-methyl intermolecular interactions in acetone clusters explored by IR plus VUV spectroscopy

Guan, Jiwen; Hu, Yongjun; Xie, Min; Bernstein, E. R.

doi:10.1016/j.chemphys.2012.06.017

Cited by 20 publications

(23 citation statements)

References 50 publications

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“… 39 However, the weak intracluster C–H···O=C hydrogen bonding ( Figure 6 , d (O–C) = 3.3 Å) observed on the fluorographene has also been observed in free acetone clusters. 39 , 40 …”

Section: Results and Discussionmentioning

confidence: 95%

Adsorption of Organic Molecules to van der Waals Materials: Comparison of Fluorographene and Fluorographite with Graphene and Graphite

Karlický

Otyepková

et al. 2017

J. Chem. Theory Comput.

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Understanding strength and nature of noncovalent binding to surfaces imposes significant challenge both for computations and experiments. We explored the adsorption of five small nonpolar organic molecules (acetone, acetonitrile, dichloromethane, ethanol, ethyl acetate) to fluorographene and fluorographite using inverse gas chromatography and theoretical calculations, providing new insights into the strength and nature of adsorption of small organic molecules on these surfaces. The measured adsorption enthalpies on fluorographite range from −7 to −13 kcal/mol and are by 1–2 kcal/mol lower than those measured on graphene/graphite, which indicates higher affinity of organic adsorbates to fluorographene than to graphene. The dispersion-corrected functionals performed well, and the nonlocal vdW DFT functionals (particularly optB86b-vdW) achieved the best agreement with the experimental data. Computations show that the adsorption enthalpies are controlled by the interaction energy, which is dominated by London dispersion forces (∼70%). The calculations also show that bonding to structural features, like edges and steps, as well as defects does not significantly increase the adsorption enthalpies, which explains a low sensitivity of measured adsorption enthalpies to coverage. The adopted Langmuir model for fitting experimental data enabled determination of adsorption entropies. The adsorption on the fluorographene/fluorographite surface resulted in an entropy loss equal to approximately 40% of the gas phase entropy.

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Section: Results and Discussionmentioning

confidence: 95%

Adsorption of Organic Molecules to van der Waals Materials: Comparison of Fluorographene and Fluorographite with Graphene and Graphite

Karlický

Otyepková

et al. 2017

J. Chem. Theory Comput.

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“…For gas-phase acetone, this overtone band is located between 3455 and 3433 cm À1 [18], while for pure liquid-phase acetone, the overtone appears at 3414 cm À1 [19]. These peaks overlap with OÀ ÀH peaks, as identified by Max and Chapados [17].…”

Section: Identification Of Alcohol and Acetone Bondsmentioning

confidence: 78%

Monomer fraction data of dilute alcohol/acetone systems measured with transmission Fourier transform infrared spectroscopy

Kruger

Schwarz

Preez

et al. 2015

Fluid Phase Equilibria

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“…The carbonyl groups would interact with the methyl groups in the formation of such acetone clusters. These weak interactions have been further confirmed by the use of hydrogen/deuterium substitution (Guan et al, ).…”

Section: Investigation Of Radicals Molecules and Their Clustersmentioning

confidence: 78%

“…Since acetone has two methyl groups and one carbonyl group, its clusters are expected to be an example of typical van der Waals molecular cluster systems, in which the general carbonyl‐methyl interaction can be explored to enrich our understanding in terms of van der Waals interactions for chemical and biological systems. Recently, we have detected neutral acetone clusters (CH 3 COCH 3 ) n ( n = 1–8) using single photon VUV (118 nm) TOFMS (Guan et al, ). The series of acetone monomer and clusters cations (CH 3 COCH 3 ) n + with n = 1 to 8 and the fragment with m / z = 43 (i.e., CH 3 CO + ) are observed (see Fig.…”

Section: Investigation Of Radicals Molecules and Their Clustersmentioning

confidence: 99%

Mass-selected IR-VUV (118 nm) spectroscopic studies of radicals, aliphatic molecules, and their clusters

Guan

Bernstein

2013

Mass Spec Rev

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Mass-selected IR plus UV/VUV spectroscopy and mass spectrometry have been coupled into a powerful technique to investigate chemical, physical, structural, and electronic properties of radicals, molecules, and clusters. Advantages of the use of vacuum ultraviolet (VUV) radiation to create ions for mass spectrometry are its application to nearly all compounds with ionization potentials below the energy of a single VUV photon, its circumventing the requirement of UV chromophore group, its inability to ionize background gases, and its greatly reduced fragmenting capabilities. In this review, mass-selected IR plus VUV (118 nm) spectroscopy is introduced first in a general manner. Selected application examples of this spectroscopy are presented, which include the detections and structural analysis of radicals, molecules, and molecular clusters in a supersonic jet.

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Weak carbonyl-methyl intermolecular interactions in acetone clusters explored by IR plus VUV spectroscopy

Cited by 20 publications

References 50 publications

Adsorption of Organic Molecules to van der Waals Materials: Comparison of Fluorographene and Fluorographite with Graphene and Graphite

Adsorption of Organic Molecules to van der Waals Materials: Comparison of Fluorographene and Fluorographite with Graphene and Graphite

Monomer fraction data of dilute alcohol/acetone systems measured with transmission Fourier transform infrared spectroscopy

Mass-selected IR-VUV (118 nm) spectroscopic studies of radicals, aliphatic molecules, and their clusters

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