Bibliographies thématiques / Gas phase vibrational spectroscopy, IRPD, cluster / Articles de revues
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Articles de revues sur le sujet « Gas phase vibrational spectroscopy, IRPD, cluster »

Auteur : Grafiati
Publié le 4 juin 2021
Mis à jour le 14 février 2022

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1

Mafuné, Fumitaka, Manami Abe et Satoshi Kudoh. « Adsorption Forms of Water Molecules on Gas-Phase Platinum Clusters Pt3+ Studied by Vibrational Photodissociation Spectroscopy ». Zeitschrift für Physikalische Chemie 233, no 6 (26 juin 2019) : 881–94. http://dx.doi.org/10.1515/zpch-2018-1364.

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Abstract The vibrational spectra of Pt3(H2O)m+ (m = 1–4) cluster were measured in the 3000–3800 cm−1 range via infrared photodissociation (IRPD) spectroscopy. The IRPD spectra were recorded through the photodissociation of Pt3(H2O)m+-Ar (m = 1–3) complexes and Pt3(H2O)4+ cations upon vibrational excitation. The spectra were compared to the vibrational spectra of several stable isomers obtained by density functional theory (DFT) calculations and the adsorption forms of the water molecules were subsequently discussed. The IRPD spectra of all the studied Pt3(H2O)m+ cations exhibited intense peaks at ∼3600 and 3700 cm−1. This suggested that the water molecules mainly adsorb onto the Pt clusters in molecular form and that each molecule binds directly to a Pt atom via its O atom side. For the water-rich Pt3(H2O)4+ cations, all four water molecules were directly bound to the Pt atoms; however, according to the DFT calculations, the fourth H2O molecule could bind to a first-layer water molecule through hydrogen bonding.
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Marimuthu, Aravindh N., David Sundelin, Sven Thorwirth, Britta Redlich, Wolf D. Geppert et Sandra Brünken. « Laboratory gas-phase vibrational spectra of [C3H3]+ isomers and isotopologues by IRPD spectroscopy ». Journal of Molecular Spectroscopy 374 (novembre 2020) : 111377. http://dx.doi.org/10.1016/j.jms.2020.111377.

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Meng, Luyan, Siying Liu, Qifeng Qin, Bin Zeng, Zhen Luo et Chaoxian Chi. « Infrared photodissociation spectroscopy of heteronuclear group 15 metal–iron carbonyl cluster anions AmFe(CO)n− (A = Sb, Bi ; m, n = 2, 3) ». Physical Chemistry Chemical Physics 23, no 22 (2021) : 12668–78. http://dx.doi.org/10.1039/d1cp00583a.

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Heteronuclear group 15 metal–iron carbonyl cluster complexes of AmFe(CO)n− (A = Sb, Bi; m, n = 2–3) were generated in the gas phase and studied by IRPD spectroscopy and DFT calculations.
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Weinheimer, Corey J., et James M. Lisy. « Gas-Phase Cluster Ion Vibrational Spectroscopy of Na+(CH3OH)2-7 ». Journal of Physical Chemistry 100, no 38 (janvier 1996) : 15305–8. http://dx.doi.org/10.1021/jp9621787.

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Fielicke, André, Gert von Helden, Gerard Meijer, Benoit Simard, Stéphane Dénommée et David M. Rayner. « Vibrational Spectroscopy of CO in Gas-Phase Rhodium Cluster−CO Complexes ». Journal of the American Chemical Society 125, no 37 (septembre 2003) : 11184–85. http://dx.doi.org/10.1021/ja036897s.

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I McKay, Ruth, Evan J Bieske, Ian M Atkinson, Frederick R Bennett, Andrew J Bradley, Mark W Rainbird, Andrew B Rock, Angelo S Uichanco et Alan EW Knight. « Spectroscopy and Structure of Aromatic?Rare Gas Cluster Ions ». Australian Journal of Physics 43, no 5 (1990) : 683. http://dx.doi.org/10.1071/ph900683.

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Ionic clusters consisting of a polyatomic ion surrounded by a few 'solvent' atoms or molecules, provide a connecting link between the isolated gas phase ion and the ion solvated in a condensed medium. Analysis of the vibrational structure associated with the motion of the cluster atoms can reveal details concerning the intermolecular potential. However, for large polyatomic ions, information concerning the cluster vibrational motion has been difficult to obtain using conventional spectroscopic methods. We have developed a new combination of the previously available techniques of supersonic cooling, resonance-enhanced multi photon ionisation, timeof- flight mass spectroscopy, in concert with one-photon photodissociation spectroscopy. This new technique takes advantage of the facile predissociation of an electronically excited cluster and affords us a method of studying the previously unmeasurable vibrational structure associated with the motion of a molecular cluster ion. Using this technique we have obtained vibrationally resolved photodissociation spectra of a number of aromatic-rare gas cluster ions. Analysis of their vibrational structure permits structural details of the cluster cation to be deduced.
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Zeng, Helen J., et Mark A. Johnson. « Demystifying the Diffuse Vibrational Spectrum of Aqueous Protons Through Cold Cluster Spectroscopy ». Annual Review of Physical Chemistry 72, no 1 (20 avril 2021) : 667–91. http://dx.doi.org/10.1146/annurev-physchem-061020-053456.

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The ease with which the pH is routinely determined for aqueous solutions masks the fact that the cationic product of Arrhenius acid dissolution, the hydrated proton, or H+(aq), is a remarkably complex species. Here, we review how results obtained over the past 30 years in the study of H+⋅(H2O) n cluster ions isolated in the gas phase shed light on the chemical nature of H+(aq). This effort has also revealed molecular-level aspects of the Grotthuss relay mechanism for positive-charge translocation in water. Recently developed methods involving cryogenic cooling in radiofrequency ion traps and the application of two-color, infrared–infrared (IR–IR) double-resonance spectroscopy have established a clear picture of how local hydrogen-bond topology drives the diverse spectral signatures of the excess proton. This information now enables a new generation of cluster studies designed to unravel the microscopic mechanics underlying the ultrafast relaxation dynamics displayed by H+(aq).
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Aldiyarov, A. U., D. Y. Sokolov, A. Z. Tychengulova et D. Yerezhep. « Vibrational spectroscopy of thin film condensates of ethanol mixture with inert gase ». Recent Contributions to Physics 78, no 3 (septembre 2021) : 24–33. http://dx.doi.org/10.26577/rcph.2021.v78.i3.03.

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It is known that by changing the concentration in an inert medium, it is possible to form clusters of various sizes of any substance by condensing them on a cold substrate from the gas phase. Traditionally, such systems are presented by molecular cryocrystals. This paper demonstrates the results of IR spectro­metric studies of cryovacuum condensates of ethanol mixture with nitrogen. The main task of this study is to explain the complex, most often, ambiguous behavior of thin films of ethanol cryovacuum conden­sates in the process of its co­condensation with nitrogen. For this purpose, vibrational spectroscopy of cryodeposited thin films of “ethanol in nitrogen” mixtures in various concentration ratios was performed. The objects of research are thin films of cryocondensates of ethanol mixture with inert gas (N2). The sam­ples were condensed at the temperature T = 16 K. The pressure of the gas phase of the mixture during cryocondensation was kept at P = 10­5 Torr. The range of ethanol concentrations in the mixtures varied from 3% to 90%. The spectral range of measurements was considered in 400­-4200 1/cm. It is assumed that the change in the concentration of ethanol in the mixture leads to the formation of various cluster compositions of ethanol molecules dissolved in an inert medium.
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Nicely, Amy L., Dorothy J. Miller et James M. Lisy. « Gas-phase vibrational spectroscopy and ab initio calculations of Rb+(H2O)n and Rb+(H2O)nAr cluster ions ». Journal of Molecular Spectroscopy 257, no 2 (octobre 2009) : 157–63. http://dx.doi.org/10.1016/j.jms.2009.08.001.

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HERNÁNDEZ-RIVERA, SAMUEL P., LEONARDO C. PACHECO-LONDOÑO, OLIVA M. PRIMERA-PEDROZO, ORLANDO RUIZ, YADIRA SOTO-FELICIANO et WILLIAM ORTIZ. « VIBRATIONAL SPECTROSCOPY OF CHEMICAL AGENTS SIMULANTS, DEGRADATION PRODUCTS OF CHEMICAL AGENTS AND TOXIC INDUSTRIAL COMPOUNDS ». International Journal of High Speed Electronics and Systems 17, no 04 (décembre 2007) : 827–43. http://dx.doi.org/10.1142/s0129156407005016.

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This paper focuses on the measurement of spectroscopic signatures of Chemical Warfare Agent Simulants (CWAS), degradation products of chemical agents and Toxic Industrial Compounds (TIC) using vibrational spectroscopy. Raman Microscopy, Fourier Transform Infrared Spectroscopy in liquid and gas phase and Fiber Optics Coupled-Grazing Angle Probe-FTIR were used to characterize the spectroscopic information of target threat agents. Ab initio chemical calculations of energy minimization and FTIR spectra of Chemical Warfare Agents were accompanied by Cluster Analysis to correlate spectral information of real agents and simulants.
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Pedersen, Thomas Bondo, Jacob Kongsted et T. Daniel Crawford. « Gas phase optical rotation calculated from coupled cluster theory with zero-point vibrational corrections from density functional theory ». Chirality 21, no 1E (2009) : E68—E75. http://dx.doi.org/10.1002/chir.20778.

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Goldman, Nir, Claude Leforestier et R. J. Saykally. « A ‘first principles’ potential energy surface for liquid water from VRT spectroscopy of water clusters ». Philosophical Transactions of the Royal Society A : Mathematical, Physical and Engineering Sciences 363, no 1827 (13 décembre 2004) : 493–508. http://dx.doi.org/10.1098/rsta.2004.1504.

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We present results of gas phase cluster and liquid water simulations from the recently determined VRT(ASP–W)III water dimer potential energy surface (the third fitting of the Anisotropic Site Potential with Woermer dispersion to vibration–rotation–tunnelling data). VRT(ASP–W)III is shown to not only be a model of high ‘spectroscopic’ accuracy for the water dimer, but also makes accurate predictions of vibrational ground–state properties for clusters up through the hexamer. Results of ambient liquid water simulations from VRT(ASP–W)III are compared with those from ab initio molecular dynamics, other potentials of ‘spectroscopic’ accuracy and with experiment. The results herein represent the first time to the authors' knowledge that a ‘spectroscopic’ potential surface is able to correctly model condensed phase properties of water.
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Redondo, Pilar, Miguel Sanz-Novo, Antonio Largo et Carmen Barrientos. « Amino acetaldehyde conformers : structure and spectroscopic properties ». Monthly Notices of the Royal Astronomical Society 492, no 2 (19 décembre 2019) : 1827–33. http://dx.doi.org/10.1093/mnras/stz3561.

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ABSTRACT We present a computational study of the different conformers of amino acetaldehyde. This molecule is a precursor of glycine and also an isomer of the detected molecules acetaldehyde and methylformamide. In addition, a previous theoretical result shows that amino acetaldehyde could be formed from the gas phase reaction of formamide with CH$_{5}^{+}$. Different computational approaches, going from density functional theory (DFT) to coupled cluster (CC) calculations, are employed for the characterization of the amino acetaldehyde conformers. We locate four low-lying conformation on the singlet potential energy surface (PES), two with a synperiplanar arrangement of the carboxylic oxygen atom and the NH2 group, and the other two conformers with an anticlinal disposition. All levels of theory predict the conformer with a synperiplanar arrangement and the H atoms of the NH2 group pointing in the direction of the oxygen, denoted as in-sp-amino acetaldehyde, as the most stable. The viability of the interconversion processes between the four conformers in space is analysed. Relevant spectroscopic parameters to rotational spectroscopy with ‘spectroscopic’ accuracy at the composite level are reported. Vibrational frequencies and infrared intensities are also computed at the CC with single and double excitations (CCSD) level including anharmonic corrections. This information could help in the experimental characterization of amino acetaldehyde that could be considered as a good candidate molecule to be searched for in space.
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Gerbig, Dennis, David Ley, Hans Peter Reisenauer et Peter R. Schreiner. « Intramolecular hydroxycarbene C–H-insertion : The curious case of (o-methoxyphenyl)hydroxycarbene ». Beilstein Journal of Organic Chemistry 6 (11 novembre 2010) : 1061–69. http://dx.doi.org/10.3762/bjoc.6.121.

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The first C–H insertion of a hydroxycarbene species in the gas phase has been observed experimentally by means of high vacuum flash pyrolysis (HVFP) and subsequent matrix isolation: (o-Methoxyphenyl)glyoxylic acid gives non-isolable (o-methoxyphenyl)hydroxycarbene upon pyrolysis at 600 °C, which rapidly inserts into the methyl C–H bond. The insertion product, 2,3-dihydrobenzofuran-3-ol, was trapped in an excess of Ar at 11 K and characterized by infrared spectroscopy. The insertion process kinetically outruns the alternative [1,2]H-tunneling reaction to o-anisaldehyde, a type of reaction observed for other hydroxycarbenes. Traces of the dehydration product, benzo[b]furan, were also detected. The potential energy hypersurface including the insertion and hydrogen migration processes was computed at the all-electron coupled-cluster level of theory encompassing single and double substitutions and perturbatively included triple excitations [AE-CCSD(T)] in conjunction with a correlation-consistent double-ζ basis set (cc-pVDZ) by utilizing density functional theory (DFT) optimized geometries (M06-2X/cc-pVDZ) with zero-point vibrational energy (ZPVE) corrections. Exchange of the methoxy for a trifluoromethoxy group successfully prevents insertion and (o-trifluoromethoxy)benzaldehyde is produced instead; however, the carbene cannot be observed under these conditions. Thermal decomposition of (o-methoxyphenyl)glyoxylic acid in refluxing xylenes does not give the insertion product but yields o-anisaldehyde. This unanticipated outcome can be rationalized by protonation of the hydroxycarbene intermediate leading to the tautomeric formyl group. Thermochemical computations at M06-2X/cc-pVDZ in conjunction with a self-consistent solvent reaction field model support this suggested reaction pathway.
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Jezierska, Aneta, Kacper Błaziak, Sebastian Klahm, Arne Lüchow et Jarosław J. Panek. « Non-Covalent Forces in Naphthazarin—Cooperativity or Competition in the Light of Theoretical Approaches ». International Journal of Molecular Sciences 22, no 15 (27 juillet 2021) : 8033. http://dx.doi.org/10.3390/ijms22158033.

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Non-covalent interactions responsible for molecular features and self-assembly in Naphthazarin C polymorph were investigated on the basis of diverse theoretical approaches: Density Functional Theory (DFT), Diffusion Quantum Monte Carlo (DQMC), Symmetry-Adapted Perturbation Theory (SAPT) and Car-Parrinello Molecular Dynamics (CPMD). The proton reaction paths in the intramolecular hydrogen bridges were studied. Two potential energy minima were found indicating that the proton transfer phenomena occur in the electronic ground state. Diffusion Quantum Monte Carlo (DQMC) and other levels of theory including Coupled Cluster (CC) employment enabled an accurate inspection of Potential Energy Surface (PES) and revealed the energy barrier for the proton transfer. The structure and reactivity evolution associated with the proton transfer were investigated using Harmonic Oscillator Model of Aromaticity - HOMA index, Fukui functions and Atoms In Molecules (AIM) theory. The energy partitioning in the studied dimers was carried out based on Symmetry-Adapted Perturbation Theory (SAPT) indicating that dispersive forces are dominant in the structure stabilization. The CPMD simulations were performed at 60 K and 300 K in vacuo and in the crystalline phase. The temperature influence on the bridged protons dynamics was studied and showed that the proton transfer phenomena were not observed at 60 K, but the frequent events were noticed at 300 K in both studied phases. The spectroscopic signatures derived from the CPMD were computed using Fourier transformation of autocorrelation function of atomic velocity for the whole molecule and bridged protons. The computed gas-phase IR spectra showed two regions with OH absorption that covers frequencies from 2500 cm−1 to 2800 cm−1 at 60 K and from 2350 cm−1 to 3250 cm−1 at 300 K for both bridged protons. In comparison, the solid state computed IR spectra revealed the environmental influence on the vibrational features. For each of them absorption regions were found between 2700–3100 cm−1 and 2400–2850 cm−1 at 60 K and 2300–3300 cm−1 and 2300–3200 cm−1 at 300 K respectively. Therefore, the CPMD study results indicated that there is a cooperation of intramolecular hydrogen bonds in Naphthazarin molecule.
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