Energetics and Predissociation Dynamics of Small Water, HCl, and Mixed HCl–Water Clusters

Samanta, Amit K.; Wang, Yimin; Mancini, John S.; Bowman, Joel M.; Reisler, H.

doi:10.1021/acs.chemrev.5b00506

Cited by 56 publications

(58 citation statements)

References 234 publications

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“…The ground-state dissociation energies of jet-cooled intermolecular M·S (S = solvent) complexes were determined using a vibrational predissociation process, 9,37 in which the S 0 state vibrational levels are populated using stimulatedemission pumping (SEP) 38 via the S 0 ↔ S 1 transition of the chromophore M; the vibrational predissociation of the hot M·S levels is detected by resonant two photon ionization (R2PI). This triply-resonant method is abbreviated as SEP-R2PI, 9,[17][18][19]22,[38][39][40][41] a scheme is shown in Figure 1.…”

Section: A the Sep-r2pi Techniquementioning

confidence: 99%

Accurate dissociation energies of two isomers of the 1-naphthol⋅cyclopropane complex

Maity

Knochenmuss

Holzer

et al. 2016

The Journal of Chemical Physics

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Articles you may be interested inInfluences of the propyl group on the van der Waals structures of 4-propylaniline complexes with one and two argon atoms studied by electronic and cationic spectroscopy J. Chem. Phys. 143, 034308 (2015); 10.1063/1.4927004The weak hydrogen bond in the fluorobenzene-ammonia van der Waals complex: Insights into the effects of electron withdrawing substituents on π versus in-plane bonding J. Chem. Phys. 126, 154319 (2007) The 1-naphthol·cyclopropane intermolecular complex is formed in a supersonic jet and investigated by resonant two-photon ionization (R2PI) spectroscopy, UV holeburning, and stimulated emission pumping (SEP)-R2PI spectroscopy. Two very different structure types are inferred from the vibronic spectra and calculations. In the "edge" isomer, the OH group of 1-naphthol is directed towards a C-C bond of cyclopropane, the two ring planes are perpendicular. In the "face" isomer, the cyclopropane is adsorbed on one of the π-aromatic faces of the 1-naphthol moiety, the ring planes are nearly parallel. Accurate ground-state intermolecular dissociation energies D 0 were measured with the SEP-R2PI technique. The D 0 (S 0 ) of the edge isomer is bracketed as 15.35 ± 0.03 kJ/mol, while that of the face isomer is 16.96 ± 0.12 kJ/mol. The corresponding excited-state dissociation energies D 0 (S 1 ) were evaluated using the respective electronic spectral shifts. Despite the D 0 (S 0 ) difference of 1.6 kJ/mol, both isomers are observed in the jet in similar concentrations, so they must be separated by substantial potential energy barriers. Intermolecular binding energies, D e , and dissociation energies, D 0 , calculated with correlated wave function methods and two dispersion-corrected density-functional methods are evaluated in the context of these results. The density functional calculations suggest that the face isomer is bound solely by dispersion interactions. Binding of the edge isomer is also dominated by dispersion, which makes up two thirds of the total binding energy. Published by AIP Publishing. [http://dx

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Section: A the Sep-r2pi Techniquementioning

confidence: 99%

Accurate dissociation energies of two isomers of the 1-naphthol⋅cyclopropane complex

Maity

Knochenmuss

Holzer

et al. 2016

The Journal of Chemical Physics

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“…The merging of theoretical ab initio, dynamical and experimental inputs is beautifully illustrated in the recent overtone study of H 2 O-H 2 [103]. Along similar lines, joint experimental and theoretical work was performed using velocity-map imaging techniques and ab initio calculations, providing interesting results as reviewed in [39,41]. These works are not further considered here.…”

Section: Introductionmentioning

confidence: 98%

Overtone spectroscopy of molecular complexes containing small polyatomic molecules

Herman

Földes

Didriche

et al. 2016

International Reviews in Physical Chemistry

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The literature on the high-resolution spectroscopic investigation of molecular complexes containing small polyatomic species excited in their vibrational overtones is reviewed. They turn out to be complexes containing acetylene, ammonia and water, mainly excited in their 2CH, 2NH and 2OH vibrations, respectively. The majority of results published on these systems was obtained using an instrumental set-up based on cw-cavity ring-down spectroscopy, built in the 'Laboratoire de Chimie quantique et Photophysique' at the 'Université libre de Bruxelles' (CQP/ULB) and named FANTASIO+, which is described. It allowed retrieving upper state vibrational predissociation lifetimes, which are highlighted together with more results. The sequence of experiments at CQP/ULB prior and along the line of those supporting the investigation of molecular complexes is briefly illustrated.

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“…from rotationally resolved data), or its binding energy (usually by means of photoionization/mass spectrometry experiments). [6][7][8] This kind of data can easily and directly be compared with the results of model calculations. Many examples of clusters where the two moieties interact through hydrogen-bond, strong dipolar, or dispersion interactions have been studied.…”

Section: Introductionmentioning

confidence: 99%

Non-covalent interactions in anisole–(CO₂)_n (n = 1, 2) complexes

Becucci

Mazzoni

Pietraperzia

et al. 2017

Phys. Chem. Chem. Phys.

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Non-covalent interactions are ubiquitous and represent a very important binding motif. The direct experimental measurement of binding energies in complexes has been elusive for a long time despite its importance, for instance, for understanding and predicting the structure of bio-macromolecules. Here, we report a combined experimental and computational analysis on the 1 : 1 and 1 : 2 clusters formed by anisole (methoxybenzene) and carbon dioxide molecules. We have obtained a detailed description of the interaction between CO 2 and anisole. This system represents quite a challenging test for the presently available experimental and theoretical methods for the characterization of weakly bound molecular complexes. The results, evaluated in the framework of previous studies on anisole clusters, show a very good agreement between experimental and theoretical data. A comparison of the experimental and computational data enabled the binding energy values of the 1 : 1 and 1 : 2 clusters to be determined in the ground electronic state of the neutral and cation complex and in the first excited singlet state of the neutral complex. In addition, it was possible to adduce the presence of different 1 : 1 + conformers, prepared by direct ionization of the 1 : 1 complex or by dissociative ionization of the 1 : 2 complex.

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Energetics and Predissociation Dynamics of Small Water, HCl, and Mixed HCl–Water Clusters

Cited by 56 publications

References 234 publications

Accurate dissociation energies of two isomers of the 1-naphthol⋅cyclopropane complex

Accurate dissociation energies of two isomers of the 1-naphthol⋅cyclopropane complex

Overtone spectroscopy of molecular complexes containing small polyatomic molecules

Non-covalent interactions in anisole–(CO₂)_n (n = 1, 2) complexes

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Energetics and Predissociation Dynamics of Small Water, HCl, and Mixed HCl–Water Clusters

Cited by 56 publications

References 234 publications

Accurate dissociation energies of two isomers of the 1-naphthol⋅cyclopropane complex

Accurate dissociation energies of two isomers of the 1-naphthol⋅cyclopropane complex

Overtone spectroscopy of molecular complexes containing small polyatomic molecules

Non-covalent interactions in anisole–(CO2)n (n = 1, 2) complexes

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Product

Resources

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Non-covalent interactions in anisole–(CO₂)_n (n = 1, 2) complexes