ChemPhysChem

Cover image for Vol. 12 Issue 10

Special Issue: Laser Chemistry and Spectroscopy

July 11, 2011

Volume 12, Issue 10

Pages 1773–2043

  1. Cover Picture

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    1. Cover Picture: Driving Rotational Transitions in Molecules on a Chip (ChemPhysChem 10/2011) (page 1773)

      Dr. Gabriele Santambrogio, Dr. Samuel A. Meek, Dr. Mark J. Abel, Prof. Dr. Liam M. Duffy and Prof. Dr. Gerard Meijer

      Article first published online: 30 JUN 2011 | DOI: 10.1002/cphc.201190049

      Thumbnail image of graphical abstract

      Polar molecules in selected quantum states can be guided, decelerated, and trapped using electric fields created by microstructured electrodes on a chip, as shown on p. 1799 by G. Santambrogio et al. Transitions between two of these quantum states can be induced while the molecules are on the chip. CO (a3Π1, v=0) molecules, prepared at the J=1 rotational level, are trapped and guided to the center of the chip. There, they undergo the J=2[LEFTWARDS ARROW]J=1 rotational transition driven by narrow-band sub-THz (mm-wave) radiation and, after being guided off the chip, are state-selectively detected.

  2. Inside Cover

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    1. Inside Cover: High-Resolution Electronic Spectroscopy Studies of meta-Aminobenzoic Acid in the Gas Phase Reveal the Origins of its Solvatochromic Behavior (ChemPhysChem 10/2011) (page 1774)

      Adam J. Fleisher, Dr. Philip J. Morgan and Prof. Dr. David W. Pratt

      Article first published online: 30 JUN 2011 | DOI: 10.1002/cphc.201190050

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      Measurements of the ground- and excited-state dipole moments of meta-aminobenzoic acid reveal the existence of push-pull charge reorganization upon UV excitation. The nature of this donor–acceptor interaction is also rotamer-specific, as shown on p. 1808 by D. W. Pratt et al.

  3. Editorial

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      Laser Analysis and Control of Complex Molecular Systems (pages 1775–1776)

      Prof. Rainer Weinkauf, Prof. Mattanjah S. de Vries and Prof. Klaus Müller-Dethlefs

      Article first published online: 22 JUN 2011 | DOI: 10.1002/cphc.201100325

  4. Graphical Abstract

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    1. Graphical Abstract: ChemPhysChem 10/2011 (pages 1778–1786)

      Article first published online: 30 JUN 2011 | DOI: 10.1002/cphc.201190051

  5. News

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  6. Communication

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    1. Photoionization of C7H6 and C7H5: Observation of the Fulvenallenyl Radical (pages 1795–1797)

      Michael Steinbauer, Patrick Hemberger, Prof. Dr. Ingo Fischer and Dr. Andras Bodi

      Article first published online: 3 DEC 2010 | DOI: 10.1002/cphc.201000892

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      Flashpoint: Threshold photoelectron spectra of the transient species C7H6 and C7H5 are recorded using synchrotron radiation. Both species are produced by flash pyrolysis from phthalide. The hitherto unobserved fulvenallenyl radical is identified to be the carrier of the C7H5 signal (see picture). The ionization energies of fulvenallenyl and fulvenallene are determined from the spectra.

  7. Articles

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    1. Driving Rotational Transitions in Molecules on a Chip (pages 1799–1807)

      Dr. Gabriele Santambrogio, Dr. Samuel A. Meek, Dr. Mark J. Abel, Prof. Dr. Liam M. Duffy and Prof. Dr. Gerard Meijer

      Article first published online: 23 FEB 2011 | DOI: 10.1002/cphc.201001007

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      Playing tricks with molecules on a chip: Polar molecules in selected quantum states can be guided, decelerated, and trapped using electric fields created by microstructured electrodes on a chip. Herein the authors explore how transitions between two of these quantum states can be induced while the molecules are on the chip (see picture).

    2. High-Resolution Electronic Spectroscopy Studies of meta-Aminobenzoic Acid in the Gas Phase Reveal the Origins of its Solvatochromic Behavior (pages 1808–1815)

      Adam J. Fleisher, Dr. Philip J. Morgan and Prof. Dr. David W. Pratt

      Article first published online: 29 MAR 2011 | DOI: 10.1002/cphc.201100038

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      Inm-aminobenzoic acid, the relative orientation of functional groups promotes excited state intramolecular charge transfer through “push–pull” substituent action. The motion of charge upon excitation to S1 is shown above, where areas of electron density gain are rendered purple. This charge redistribution is quantified here by measuring the gas phase permanent electric dipole moments of both isomers, cis and trans.

    3. Isolated Gramicidin Peptides Probed by IR Spectroscopy (pages 1816–1821)

      Dr. Anouk M. Rijs, Dr. Martin Kabeláč, Dr. Ali Abo-Riziq, Prof. Pavel Hobza and Prof. Mattanjah S. de Vries

      Article first published online: 8 JUN 2011 | DOI: 10.1002/cphc.201100212

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      Through the (IR) looking glass: IR spectra of isolated neutral gramicidin are obtained in the mid and near-IR spectral range (see picture) and compared with high-level quantum chemical calculations. The gas-phase spectra reveal a helical structure, similar to that in the condensed phase.

    4. Slow Photoelectron Spectroscopy of δ-Valerolactam and Its Dimer (pages 1822–1832)

      Dr. Ahmed Mahjoub, Prof. Dr. Majdi Hochlaf, Priv.-Doz. Dr. Lionel Poisson, Dr. Nicolas Nieuwjaer, Dr. Frédéric Lecomte, Prof. Dr. Jean-Pierre Schermann, Priv.-Doz. Dr. Gilles Grégoire, Prof. Dr. Bruno Manil, Dr. Gustavo A. Garcia and Priv.-Doz. Dr. Laurent Nahon

      Article first published online: 25 MAY 2011 | DOI: 10.1002/cphc.201100090

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      The single-photon ionizations of gas-phase δ-valerolactam (piperidin-2-one) and its dimer are studied using vacuum-ultraviolet synchrotron radiation coupled to a velocity map imaging electron/ion coincidence spectrometer. The slow photoelectron spectrum (SPES) of the monomer is dominated by the vibrational transitions to the equation image state. For the dimer, a unique large band is observed.

    5. Effect of the Chirality of Residues and γ-Turns on the Electronic Excitation Spectra, Excited-State Reaction Paths and Conical Intersections of Capped Phenylalanine–Alanine Dipeptides (pages 1833–1840)

      Dr. Dorit Shemesh and Prof. Dr. Wolfgang Domcke

      Article first published online: 12 APR 2011 | DOI: 10.1002/cphc.201100039

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      Exciting experiments: The excited-state electron/proton transfer along the hydrogen bond of γ-turns of several chiral dipeptides (Ac-L-Phe-Xxx-NH2, Xxx=L-Ala, D-Ala, Aib, where Aib=aminoisobutyric acid) is explored with the algebraic diagrammatic construction method. The results reveal an efficient radiationless deactivation pathway and suggest that γL-conformers have shorter lifetimes (and thus higher photostability) than γD-conformers (see picture).

    6. Intermolecular Clamping by Hydrogen Bonds: 2-Pyridone⋅NH3 (pages 1841–1850)

      Susan Blaser, Dr. Philipp Ottiger, Simon Lobsiger, Dr. Hans-Martin Frey and Prof. Dr. Samuel Leutwyler

      Article first published online: 23 MAY 2011 | DOI: 10.1002/cphc.201100037

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      State clampdown: Bridging of the cis-amide hydrogen-bond donor and acceptor sites of 2-pyridone by NH3 clamps the 2-pyridone at a planar geometry in the S1 state. As a result, the S1 state nonradiative decay for vibrations above ≈300 cm−1 is dramatically slowed down. CC2 calculations predict a weakening of the ammonia NH⋅⋅⋅O[DOUBLE BOND]C hydrogen bond upon S1[LEFTWARDS ARROW]S0 electronic excitation (see picture).

    7. Ground- and Excited-State Vibrational Coherence Dynamics in Bacteriorhodopsin Probed With Degenerate Four-Wave-Mixing Experiments (pages 1851–1859)

      Jan Philip Kraack, Dr. Tiago Buckup, Norbert Hampp and Prof. Dr. Marcus Motzkus

      Article first published online: 20 JUN 2011 | DOI: 10.1002/cphc.201100032

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      Vibrational coherence dynamics studies on the all-trans retinal chromophore in Bacteriorhodopsin, carried out by means of temporally and spectrally resolved degenerate four-wave-mixing experiments, suggest that high-frequency coherences originate from ground-state and out-of-plane modes, and low-frequency modes from the excited-state potential. A different excitation mechanism for both dynamics is demonstrated.

    8. Photoisomerization around a Fulvene Double Bond: Coherent Population Transfer to the Electronic Ground State? (pages 1860–1871)

      Dr. Ilya Ioffe, Dr. Alexander L. Dobryakov, Dr. Alexander A. Granovsky, Dr. Nikolaus P. Ernsting and Dr. J. Luis Pérez Lustres

      Article first published online: 24 JUN 2011 | DOI: 10.1002/cphc.201001082

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      Quick as a flash: The electronic and structural relaxation of a fulvene model compound, 1-butyl-4-(1H-inden-1-ylidene)-1,4-dihydropyridine (BIDP), is studied by femtosecond pump/supercontinuum-probe absorption spectroscopy. Is quantum dynamics behind ultrafast non-exponential bleach recovery? (See picture; IVR= intramolecular vibrational redistribution, Fl.=fluorescence, CI=conical intersection).

    9. On the Photophysics of 1,6-Diphenyl-1,3,5-Hexatriene Isomers and Rotamers (pages 1872–1879)

      Balduin Küpper, Dr. Martin Kleinschmidt, Dr. Klaus Schaper and Prof. Dr. Christel M. Marian

      Article first published online: 6 APR 2011 | DOI: 10.1002/cphc.201001068

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      The lack of a strong driving force along the torsional coordinates of the backbone explains the low tendency of all-trans-diphenylhexatriene for photoisomerization (see picture).

    10. The Excited-State Decay of 1-Methyl-2(1H)-pyrimidinone is an Activated Process (pages 1880–1888)

      Gerald Ryseck, Thomas Schmierer, Karin Haiser, Dr. Wolfgang Schreier, Prof. Dr. Wolfgang Zinth and Prof. Dr. Peter Gilch

      Article first published online: 9 JUN 2011 | DOI: 10.1002/cphc.201001063

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      Zoom onto the chromophore: Time-resolved experiments reveal that the excited-state lifetime of 1-methyl-2(1H)-pyrimidinone (1MP), as a model for the chromophore of the (6–4) DNA photolesion between thymine bases, is three orders of magnitude longer than that of DNA bases. This is attributed to activated nonradiative processes (see picture).

    11. Compact Folding of Isolated Four-Residue Neutral Peptide Chains: H-Bonding Patterns and Entropy Effects (pages 1889–1899)

      Dr. Richard J. Plowright, Dr. Eric Gloaguen and Dr. Michel Mons

      Article first published online: 13 APR 2011 | DOI: 10.1002/cphc.201001023

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      A closed daisy chain of H-bonds is present in the compact 14-7L-X-10II′-7L backbone folding pattern of laser-desorbed, jet-cooled Ac-(Ala)3-Phe-NH2 (see picture) and two other related four-residue peptides, as revealed in a study on the folding of isolated neutral alanine-based tetrapeptides by IR-UV double-resonance laser spectroscopy and DFT-D calculations.

    12. The Rotational Spectrum of Diethyl Ketone (pages 1900–1905)

      Ha Vinh Lam Nguyen and Prof. Wolfgang Stahl

      Article first published online: 28 MAR 2011 | DOI: 10.1002/cphc.201001021

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      Ketone chemistry: The rotational spectrum of diethyl ketone (see picture) is studied by Fourier transform microwave spectroscopy under molecular beam conditions. In a global analysis, rotational constants, centrifugal distortion constants, and the torsional barrier of the methyl groups are determined. The experimental work is supplemented by quantum chemical calculations, and an effective structure with C2v symmetry is found.

    13. Assigning Predissociation Infrared Spectra of Microsolvated Hydronium Cations H3O+⋅(H2)n (n=0, 1, 2, 3) by Ab Initio Molecular Dynamics (pages 1906–1915)

      Dr. Marcel Baer, Prof. Dr. Dominik Marx and Dr. Gerald Mathias

      Article first published online: 16 MAR 2011 | DOI: 10.1002/cphc.201000955

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      How do messengers modify vibrational spectra of small gas-phase molecules in messenger predissociation spectroscopy? By applying ab initio molecular dynamics to H2-microsolvated hydronium ion H3O+(H2)n (n=0, 1, 2, 3), these interactions (see picture) are investigated as a function of an increasing number of messengers n.

    14. Conformational Equilibria in Adducts of Alcohols with Ethers: The Rotational Spectrum of Ethylalcohol-Dimethylether (pages 1916–1920)

      Dr. Luca Evangelisti, Gang Feng, Roberto Rizzato and Prof. Dr. Walther Caminati

      Article first published online: 22 JUN 2011 | DOI: 10.1002/cphc.201100134

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      Two conformers of the ethylacohol-dimethylether adduct (trans and gauche, see picture) are characterized by pulsed-jet Fourier transform microwave spectroscopy. The O⋅⋅⋅O distance decreases upon H[RIGHTWARDS ARROW]D substitution according to the Ubbelohde effect.

    15. IR Spectroscopy of Isolated Neutral and Protonated Adenine and 9-Methyladenine (pages 1921–1927)

      Gydo C. P. van Zundert, Sander Jaeqx, Dr. Giel Berden, Dr. Joost M. Bakker, Prof. Dr. Karl Kleinermanns, Prof. Dr. Jos Oomens and Dr. Anouk M. Rijs

      Article first published online: 25 MAY 2011 | DOI: 10.1002/cphc.201100133

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      The adenine tautomer puzzle: The IR spectra of isolated adenine and 9-methyladenine obtained in the 500 to 1750 cm−1 region are in excellent agreement with the theoretical calculations of 9H-adenine and 9-methyladenine, respectively. Good agreement with a previously recorded FTIR spectrum is observed for measurements in the NH stretching region (see picture). Tautomeric dominance of protonated adenine is investigated by IR multiple-photon dissociation spectroscopy.

    16. Hole-Burning Spectra of m-Fluorophenol/Ammonia (1:3) Clusters and Their Excited State Hydrogen Transfer Dynamics (pages 1928–1934)

      Norihiro Tsuji, Dr. Shun-ichi Ishiuchi, Prof. Dr. Christophe Jouvet, Prof. Dr. Claude Dedonder-Lardeux, Dr. Mitsuhiko Miyazaki, Prof. Dr. Makoto Sakai and Prof. Dr. Masaaki Fujii

      Article first published online: 3 MAY 2011 | DOI: 10.1002/cphc.201100102

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      2+2 colors needed: The coexistence of cis and trans isomers in m-fluorophenol/ammonia (1:3) clusters is evidenced by four-color hole-burning spectroscopy (see picture). Picosecond time evolutions of the excited state hydrogen transfer (ESHT) reaction are measured by monitoring ion depletion. The time constant of ESHT is almost the same in both isomers, 32.4 ps and 31.8 ps for cis- and trans-m-FPhOH–(NH3)3, respectively.

    17. Femtosecond Decay Dynamics of Intact Adenine and Thymine Base Pairs in a Supersonic Jet (pages 1935–1939)

      Prof. Nam Joon Kim, Jinyoung Chang, Dr. Hyung Min Kim, Prof. Hyuk Kang, Prof. Tae Kyu Ahn, Prof. Jiyoung Heo and Prof. Seong Keun Kim

      Article first published online: 24 JUN 2011 | DOI: 10.1002/cphc.201100091

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      Dimers in a molecular beam: A new decay component is observed in the mass channel of T2+, which is absent in the transient of TH+ (see picture). The authors suggest that this new decay component arises from the decay of stacked T2 dimers that are mostly ionized to T2+, whereas the decay signal recorded in the mass channel of TH+ is merely from the relaxation of hydrogen-bonded T2 dimers (T=thymine).

    18. Multiphoton Ionization and Circular Dichroism: New Experimental Approach and Application to Natural Products (pages 1940–1947)

      Christoph Logé and Prof. Dr. Ulrich Boesl

      Article first published online: 19 APR 2011 | DOI: 10.1002/cphc.201100035

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      Setting sights on chiral molecules: The combination of circularly polarized laser light and time-of-flight mass spectrometry (ToF-MS, see picture) allows for enantio-sensitive mass-selective spectroscopy and analysis of chiral molecular systems (CD-REMPI=circular dichroism resonance-enhanced multiphoton ionization).

    19. T1, T2 State Energies and Electron Affinities of Small α,ω-Diphenylpolyenes Investigated by Anion Photodetachment Photoelectron Spectroscopy and Excited-State Theory (pages 1948–1956)

      Ferdinand Vogeler , Dr. Swen Siegert , Prof. Dr. Christel M. Marian and Prof. Dr. Rainer Weinkauf

      Article first published online: 16 JUN 2011 | DOI: 10.1002/cphc.201001083

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      Triplet states illuminated: Photodetachment photoelectron spectroscopy on molecular radical anions provides electron affinities and direct access to the triplet states T1 and T2 of the corresponding neutral molecules. Herein, the method is applied to trans-stilbene (see picture), all-trans-1,4-diphenyl-1,3-butadiene, and all-trans-1,6-diphenyl-1,3,5-hexatriene.

    20. The Interplay between ππ*/nπ* Excited States in Gas-Phase Thymine: A Quantum Dynamical Study (pages 1957–1968)

      David Picconi, Vincenzo Barone, Alessandro Lami, Fabrizio Santoro and Roberto Improta

      Article first published online: 3 MAY 2011 | DOI: 10.1002/cphc.201001080

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      Walking the line: A quantum mechanical study of the interplay between the bright ππ* (Sπ) and the dark nπ* (Sn) excited states of thymine (see picture) in the gas phase is reported. The process is studied by two complementary quantum dynamical approaches, a three-dimensional anharmonic (quartic) model, and a full-dimensional harmonic linear vibronic coupling model.

    21. High-Resolution Electronic Spectroscopy of the BODIPY Chromophore in Supersonic Beam and Superfluid Helium Droplets (pages 1969–1980)

      Dr. Anja Stromeck-Faderl, Dr. Dominik Pentlehner, Dr. Uwe Kensy and Prof. Dr. Bernhard Dick

      Article first published online: 16 MAR 2011 | DOI: 10.1002/cphc.201001076

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      Arresting a floppy mode: Borondipyrromethene (see picture), the core compound of the BODIPY dye class, shows a rich vibrational structure in the supersonic jet. A mode with very low frequency is assigned to a wagging motion of the BF2 group. This mode disappears when the molecule is isolated in a matrix of superfluid He droplets.

    22. Structural Analysis of an Isolated Cyclic Tetrapeptide and its Monohydrate by Combined IR/UV Spectroscopy (pages 1981–1988)

      Kirsten Schwing, Dr. Carsten Reyheller, Astrid Schaly, Prof. Dr. Stefan Kubik and Prof. Dr. Markus Gerhards

      Article first published online: 7 JUN 2011 | DOI: 10.1002/cphc.201001055

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      Structural assignments for an isolated cyclic tetrapeptide and its monohydrated complex are obtained by IR/UV spectroscopy in combination with DFT calculations (see picture). The interplay of intra- and intermolecular hydrogen bonds is evident in both compounds. The IR spectrum of the cyclopeptide is ascribed to one structural type, whereas two isomers with different binding motifs for the water molecule are identified in the case of the monohydrate.

    23. QM/MM Nonadiabatic Decay Dynamics of 9H-Adenine in Aqueous Solution (pages 1989–1998)

      Dr. Zhenggang Lan, You Lu, Dr. Eduardo Fabiano and Prof. Dr. Walter Thiel

      Article first published online: 14 JUN 2011 | DOI: 10.1002/cphc.201001054

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      Adenine in water: QM/MM surface-hopping simulations show that the internal conversion to the ground state of 9H-adenine in water is dominated by the S0/S1 conical intersection with a strong out-of-plane deformation of the amino group, like in vacuo. It is slightly faster than in the gas phase because of helpful hydrogen-bonding interactions.

    24. Infrared Spectrum of the Ag+–(Pyridine)2 Ionic Complex: Probing Interactions in Artificial Metal-Mediated Base Pairing (pages 1999–2008)

      Dr. Shamik Chakraborty and Prof. Otto Dopfer

      Article first published online: 25 MAR 2011 | DOI: 10.1002/cphc.201001052

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      Silver level analysis: The pyridine–Ag+–pyridine complex is used as a model system for understanding AgI-mediated base pairing in DNA oligonucleotides at the molecular level. To this end, the isolated complex is characterized by infrared spectroscopy and quantum chemical calculations (see figure).

    25. Acetylene⋅⋅⋅Furan Trimer Formation at 0.37 K as a Model for Ultracold Aggregation of Non- and Weakly Polar Molecules (pages 2009–2017)

      Dr. Anja Metzelthin, Dr. Elsa Sánchez-García, Prof. Dr. Özgür Birer, Dr. Gerhard Schwaab, Prof. Dr. Walter Thiel, Prof. Dr. Wolfram Sander and Prof. Dr. Martina Havenith

      Article first published online: 9 MAY 2011 | DOI: 10.1002/cphc.201001040

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      Brrrr—cold! The aggregation process of (C2H2)⋅⋅⋅furan trimers at ultracold temperatures (0.37 K) in helium nanodroplets is studied by a combination of computational and spectroscopic techniques. The results unravel a special aggregation mechanism for non- and weakly polar molecules, which is expected to be generally applicable in ultracold chemistry.

    26. Unravelling Complex Spectra of a Simple Molecule: REMPI Study of the 420 nm Band System of KRb (pages 2018–2023)

      Prof. Yonghoon Lee, Dr. Youngjee Yoon, Prof. Jin-Tae Kim, Prof. Sungyul Lee and Prof. Bongsoo Kim

      Article first published online: 4 MAR 2011 | DOI: 10.1002/cphc.201000989

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      Assigning states: Very complex vibronic structures of the KRb 420 nm band system are identified by mass-resolved resonance two-photon ionization spectroscopy in a cold molecular beam. The singlet excited electronic states 4 1Π, 7 1Σ+, and 5 1Π are assigned and the contribution of the triplet excited state, 5 3Π (0+), is identified from the vibronic-level shifts due to the 7 1Σ+–5 3Π (0+) perturbation (see picture).

    27. On the Nature of the Long-Lived “Dark” State of Isolated 1-Methylthymine (pages 2024–2030)

      Dr. Maksim Kunitski, Dr. Yevgeniy Nosenko and Prof. Dr. Bernhard Brutschy

      Article first published online: 5 APR 2011 | DOI: 10.1002/cphc.201000985

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      The relaxation dynamics of jet-cooled thymine and 1-methylthymine (1mT) upon excitation to the 1ππ* state (S2) are measured by pump–probe ionization spectroscopy on the sub-picosecond to microsecond timescale (see picture). Evidence is obtained for the triplet nature of the long-lived dark state of isolated 1mT.

    28. Energetics of Diatomic Transition Metal Sulfides ScS to FeS with Diffusion Quantum Monte Carlo (pages 2031–2034)

      René Petz and Prof. Dr. Arne Lüchow

      Article first published online: 2 MAR 2011 | DOI: 10.1002/cphc.201000942

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      Diffusion quantum Monte Carlo results for the 3d diatomic transition metal sulfides of the elements scandium to iron are presented. Dissociation and ionization energies have been calculated for all systems and compared to previous results.

    29. Rotationally Resolved Electronic Spectroscopy of 1,4-Benzodioxan: The Anomeric Effect in the Ground and Electronically Excited State (pages 2035–2041)

      Thi Bao Chau Vu, Christian Brand, Prof. Dr. W. Leo Meerts and Dr. habil. Michael Schmitt

      Article first published online: 14 JAN 2011 | DOI: 10.1002/cphc.201000576

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      The structure of 1,4-benzodioxan is studied in the ground and first electronically excited singlet state using rotationally resolved electronic spectroscopy (see figure). The molecule is found to be more planar in the electronic ground state than in the electronically excited singlet state. This can be traced back to an increased puckering of the dioxan ring—which also comprises the oxygen atoms—in the excited state. The effect is discussed in terms of natural bond orbitals.

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    7. Communication
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      Preview: ChemPhysChem 11/2011 (page 2043)

      Article first published online: 30 JUN 2011 | DOI: 10.1002/cphc.201190053

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