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Contents list for Physical Chemistry Chemical Physics, issue 44, 2009
Front cover
Phys. Chem. Chem. Phys., 2009, 11, 10229
DOI: 10.1039/b921867j
Inside front cover
Phys. Chem. Chem. Phys., 2009, 11, 10230
DOI: 10.1039/b921868h
Contents
Phys. Chem. Chem. Phys., 2009, 11, 10231
DOI: 10.1039/b921870j
Perspective
Clathrate hydrates with hydrogen-bonding guests
Victoria Buch, J. Paul Devlin, I. Abrrey Monreal, Barbara Jagoda-Cwiklik, Nevin Uras-Aytemiz and Lukasz Cwiklik,
Phys. Chem. Chem. Phys., 2009, 11, 10245
DOI: 10.1039/b911600c
Extensive semi-quantitative rate data for rapid 
120 K clathrate hydrate processes involving H-bonding guests, when combined with molecular simulations, yield insight into critical molecular transport steps.
Communications
Coherent excited state intramolecular proton transfer probed by time-resolved fluorescence
Chul Hoon Kim and Taiha Joo,
Phys. Chem. Chem. Phys., 2009, 11, 10266
DOI: 10.1039/b915768a
An ultra-fast chemical reaction can act as an impulsive excitation of the vibrations, which was directly observed by time-resolved fluorescence.
Design and characterization of highly efficient porphyrin sensitizers for green see-through dye-sensitized solar cells
Hsueh-Pei Lu, Chi-Lun Mai, Chen-Yuan Tsia, Shun-Ju Hsu, Chou-Pou Hsieh, Chien-Lan Chiu, Chen-Yu Yeh and Eric Wei-Guang Diau,
Phys. Chem. Chem. Phys., 2009, 11, 10270
DOI: 10.1039/b917271h
YD12 is a green sensitizer remarkable for its outstanding cell performance beyond that of N719 with no added scattering layer.
Papers
Photoinduced reductive cleavage of some chlorobenzylic compounds. New insights from comparison with electrochemically induced reactions
Julien Bonin, Cyrille Costentin, Mathilde Mahet, Jean-Baptiste Mulon and Marc Robert,
Phys. Chem. Chem. Phys., 2009, 11, 10275
DOI: 10.1039/b911932a
Photoinduced dissociative electron transfer to benzyl chlorides, a story of mechanistic switch
Collision energy dependence of the rotational-state-resolved cross section in the CH (v = 0, J, Fi) + O2
OH(A) + CO reaction
H. Ohoyama, Y. Nagamachi, K. Yamakawa and T. Kasai,
Phys. Chem. Chem. Phys., 2009, 11, 10281
DOI: 10.1039/b914888d
CH rotational-state-resolved reaction cross sections have been determined in the CH (v = 0, J, Fi) + O2 OH(A) + CO reaction using the velocity variable rotational-state-selected CH (v = 0, J, Fi) beams at the collision energy range of 0.06–0.18 eV.
Kinetic effects of halide ions on the morphological evolution of silver nanoplates
Bin Tang, Shuping Xu, Jing An, Bing Zhao, Weiqing Xu and John R. Lombardi,
Phys. Chem. Chem. Phys., 2009, 11, 10286
DOI: 10.1039/b912985e
Nano reaction kinetics is explored by using in situ time-resolved extinction spectroscopy in halide ion etching system of silver nanoplates.
The influence of initial conditions on charge transfer dynamics
Henk Eshuis and Troy van Voorhis,
Phys. Chem. Chem. Phys., 2009, 11, 10293
DOI: 10.1039/b912085h
Two methods to prepare the initial state for electronic dynamics are compared and found to give similar results.
Complexation of Cs+, K+ and Na+ by norbadione A triggered by the release of a strong hydrogen bond
: nature and stability of the complexes
Paul Kuad, Rachel Schurhammer, Clarisse Maechling, Cyril Antheaume, Charles Mioskowski, Georges Wipff and Bernard Spiess,
Phys. Chem. Chem. Phys., 2009, 11, 10299
DOI: 10.1039/b912518c
Norbadione A displays multiple binding modes and stoichiometries, with marked environment effects on the stability of the complexes and on their supramolecular organization in solution.
Decomposition pathways for the photoactivated anticancer complex cis,trans,cis-[Pt(N3)2(OH)2(NH3)2]: insights from DFT calculations
Luca Salassa, Hazel I. A. Phillips and Peter J. Sadler,
Phys. Chem. Chem. Phys., 2009, 11, 10311
DOI: 10.1039/b912496a
DFT and time-dependent DFT methods show that singlet and triplet states can provide different photodegradation mechanisms for the platinum(IV) anticancer agent cis,trans,cis-[Pt(N3)2(OH)2(NH3)2].
Trends and anomalies in H–AHn and CH3–AHn bond strengths (AHn = CH3, NH2, OH, F)
Willem-Jan van Zeist and F. Matthias Bickelhaupt,
Phys. Chem. Chem. Phys., 2009, 11, 10317
DOI: 10.1039/b914873f
We explain the regular decrease in C–A bond strengths along CH3–F, CH3–OH and CH3–NH2 and the 
anomalous
strengthening from CH3–NH2 to CH3–CH3 using Kohn–Sham molecular orbital theory.
Asymmetric electron transport realized by decoupling between molecule and electrode
Hongmei Liu, Jianwei Zhao, Freddy Boey and Hua Zhang,
Phys. Chem. Chem. Phys., 2009, 11, 10323
DOI: 10.1039/b914090e
The decoupling between molecule and electrode induced by a saturated ring gives rise to asymmetric electron transport in a single molecular junction.
NMR shielding as a probe of intermolecular interactions: ab initio and density functional theory studies
James A. Platts and Konstantinos Gkionis,
Phys. Chem. Chem. Phys., 2009, 11, 10331
DOI: 10.1039/b822560e
The effects of 
-stacking and C–H
interactions on proton and carbon NMR shieldings are investigated.
Theoretical study of Cu38-nAun clusters using a combined empirical potential–density functional approach
Dung T. Tran and Roy L. Johnston,
Phys. Chem. Chem. Phys., 2009, 11, 10340
DOI: 10.1039/b912501a
A hybrid empirical potential–density functional theory study of 38-atom Cu–Au clusters shows clear structural variations with composition.
Time-dependent density functional theory calculations of near-edge X-ray absorption fine structure with short-range corrected functionals
Nicholas A. Besley, Michael J. G. Peach and David J. Tozer,
Phys. Chem. Chem. Phys., 2009, 11, 10350
DOI: 10.1039/b912718f
New short-range corrected exchange–correlation functionals improve calculations of core-excitations and near-edge X-ray absorption fine structure with time-dependent density functional theory.
Random walk numerical simulation for hopping transport at finite carrier concentrations: diffusion coefficient and transport energy concept
J. P. Gonzalez-Vazquez, Juan A. Anta and Juan Bisquert,
Phys. Chem. Chem. Phys., 2009, 11, 10359
DOI: 10.1039/b912935a
The hopping model simulated at conditions of finite concentration and its implications in the functioning of dye-sensitised solar cells.
A theoretical spin relaxation and molecular dynamics simulation study of the Gd(H2O)93+ complex
Matteus Lindgren, Aatto Laaksonen and Per-Olof Westlund,
Phys. Chem. Chem. Phys., 2009, 11, 10368
DOI: 10.1039/b907099k
The calculated transient ZFS correlation function using an MD simulation of Gd(H2O)93+, and the analogy to the generated electric field gradient correlation function.
Comparative calculation of EPR spectral parameters in [MoVOX4]-, [MoVOX5]2-, and [MoVOX4(H2O)]- complexes
Ryan G. Hadt, Victor N. Nemykin, Joseph G. Olsen and Partha Basu,
Phys. Chem. Chem. Phys., 2009, 11, 10377
DOI: 10.1039/b905554a
The effect of computational methodology, and geometry in calculating the EPR parameters of discrete mononuclear molybdenum(V) complexes has been investigated. The EPR parameters are sensitive to the geometry as well as the methods employed.
Infrared signatures of the NCCO radical
Peter R. Schreiner, Hans Peter Reisenauer, Edit Mátyus, Attila G. Császár, Ali Siddiqi, Andrew C. Simmonett and Wesley D. Allen,
Phys. Chem. Chem. Phys., 2009, 11, 10385
DOI: 10.1039/b912803d
The first infrared signatures of the elusive NCCO radical are established by matrix-isolation spectroscopy and high-level ab initio computations.
Double-quantum 19F–19F dipolar recoupling at ultra-fast magic angle spinning NMR: application to the assignment of 19F NMR spectra of inorganic fluorides
Qiang Wang, Bingwen Hu, Franck Fayon, Julien Trébosc, Christophe Legein, Olivier Lafon, Feng Deng and Jean-Paul Amoureux,
Phys. Chem. Chem. Phys., 2009, 11, 10391
DOI: 10.1039/b914468d
A broadband dipolar recoupling method robust to the chemical shift is introduced to observe 19F–19F proximities in fluoroaluminates in high magnetic field.
Influence of the local atomic structure in the X-ray absorption near edge spectroscopy of neptunium oxo ions
Janeth M. Lozano, David L. Clark, Steven D. Conradson, Christophe Den Auwer, Clara Fillaux, Dominique Guilaumont, D. Webster Keogh, Jose Mustre de Leon, Phillip D. Palmer and Eric Simoni,
Phys. Chem. Chem. Phys., 2009, 11, 10396
DOI: 10.1039/b911731h
Combination of X-ray absorption spectroscopy of neptunium and quantum chemistry helps to understand bonding properties in neptunium oxo compounds.
Structures of isolated Co2(alcohol)1 cluster anions
P. M. Bialach, M. Braun, A. Lüchow and M. Gerhards,
Phys. Chem. Chem. Phys., 2009, 11, 10403
DOI: 10.1039/b912703h
IR spectroscopy in a molecular beam experiment as well as ab initio and DFT calculations applied to isolated Co2(alcohol)- clusters yielding direct structural information.
Effect of the intermolecular hydrogen bond conformation on the structure and reactivity of the p-cresol(H2O)(NH3) van der Waals complex
Andrés N. Oldani, Juan C. Ferrero and Gustavo A. Pino,
Phys. Chem. Chem. Phys., 2009, 11, 10409
DOI: 10.1039/b916901f
The ESHT reaction is energetically disallowed for the most stable structure of the p-CrOH(H2O)(NH3) complex in which H2O acts as the H acceptor of the phenolic OH group.
Studies on the Cl + C2H5I reaction; site specific abstraction reactions and thermodynamics of adduct formation studied by observation of HCL product
R. Wada, R. C. Sharma, M. A. Blitz and P. W. Seakins,
Phys. Chem. Chem. Phys., 2009, 11, 10417
DOI: 10.1039/b907793f
First observation of site selective abstractions in Cl atom reactions with alkyl iodides.
Why can water cages adsorb aqueous methane? A potential of mean force calculation on hydrate nucleation mechanisms
Guang-Jun Guo, Meng Li, Yi-Gang Zhang and Chang-Hua Wu,
Phys. Chem. Chem. Phys., 2009, 11, 10427
DOI: 10.1039/b913898f
The strong cage–methane adsorption interaction is independent of the cage's guests and explains the intrinsic driving force controlling hydrate formation.
The stereodynamics of the two reactions: H + LiH+(v = 0, j = 0) H2 + Li+ and H+ + LiH(v = 0, j = 0) H2+ + Li
Xiaohu Li, Meishan Wang, Ilaria Pino, Chuanlu Yang and Lingzhi Ma,
Phys. Chem. Chem. Phys., 2009, 11, 10438
DOI: 10.1039/b913713k
Employing QCT methods, the stereodynamics of LiH2+ have been determined.
Ethanol electro-oxidation on platinum in alkaline media
Stanley C. S. Lai and Marc T. M. Koper,
Phys. Chem. Chem. Phys., 2009, 11, 10446
DOI: 10.1039/b913170a
The surface structure strongly influences the stability of CHx,ad, which plays a key role in the ethanol oxidation reaction in alkaline media.
Ensemble vs. electronic effects on the reactivity of two-dimensional Pd alloys: a comparison of CO and CH3OH adsorption on Zn/Pd(111) and Cu/Pd(111)
Eseoghene Jeroro, Matthew P. Hyman and John M. Vohs,
Phys. Chem. Chem. Phys., 2009, 11, 10457
DOI: 10.1039/b913220a
Electronic effects are observed to significantly affect adsorption and reaction of CO and CH3OH on Zn-modified Pd(111).
Hydration structures of 2
-deoxyguanosine studied by IR-UV double resonance spectroscopy: comparison with guanosine
Hiroya Asami, Shu-hei Urashima and Hiroyuki Saigusa,
Phys. Chem. Chem. Phys., 2009, 11, 10466
DOI: 10.1039/b912684h
The dihydrate structures of 2-deoxyguanosine identified by IR spectroscopy and theoretical calculation appear to be different from those of guanosine.
Influence of Mg doping on the early steps of physico-chemical reactivity of sol–gel derived bioactive glasses in biological medium
J. Soulié, J. M. Nedelec and E. Jallot,
Phys. Chem. Chem. Phys., 2009, 11, 10473
DOI: 10.1039/b913771h
PIXE-RBS measurements reveal the influence of Mg-doping on the spatial evolution and kinetics of glass bioactivity.
Excitation and electron transfer in reaction centers from Rhodobacter sphaeroides probed and analyzed globally in the 1-nanosecond temporal window from 330 to 700 nm
K. Gibasiewicz, M. Pajzderska, J. Karolczak and A. Dobek,
Phys. Chem. Chem. Phys., 2009, 11, 10484
DOI: 10.1039/b912431d
The energy gap between the primary and intermediate charge separated states in a bacterial reaction center remains constant in the interval 5–200 ps.
Diffusion coefficients for nanoparticles under flow and stop-flow conditions
Kenji Katayama, Hiroko Nomura, Hiroki Ogata and Takeshi Eitoku,
Phys. Chem. Chem. Phys., 2009, 11, 10494
DOI: 10.1039/b911535h
The diffusion coefficient of nanoparticles changes drastically with the start of a slight flow.
Electrochemical control of the elution property of Prussian blue nanoparticle thin films: mechanism and applications
Ayako Omura, Hisashi Tanaka, Masato Kurihara, Masatomi Sakamoto and Tohru Kawamoto,
Phys. Chem. Chem. Phys., 2009, 11, 10500
DOI: 10.1039/b912004a
Elution property of a water-dispersible Prussian blue nanoparticle thin film is controlled by cation exchange resulting from electrochemical treatment.
Piezoelectric properties of poly(vinylidene fluoride) and carbon nanotube blends: 
-phase development
Gwang Ho Kim, Soon Man Hong and Yongsok Seo,
Phys. Chem. Chem. Phys., 2009, 11, 10506
DOI: 10.1039/b912801h
Multiwalled carbon nanotubes were blended with PVDF; an almost pure -phase crystal was obtained when added MWCNT content was 0.2 wt%.
The interaction between gold nanoparticles and cationic and anionic dyes: enhanced UV-visible absorption
Naima Narband, Madeeha Uppal, Charles W. Dunnill, Geoffrey Hyett, Michael Wilson and Ivan P. Parkin,
Phys. Chem. Chem. Phys., 2009, 11, 10513
DOI: 10.1039/b909714g
The combination of a dye solution with gold nanoparticles leads to an apparent enhancement of the dye extinction coefficient.
In situ-generated PVP-stabilized palladium(0) nanocluster catalyst in hydrogen generation from the methanolysis of ammonia–borane
Huriye Erdo
an, Önder Metin and Saim Özkar,
Phys. Chem. Chem. Phys., 2009, 11, 10519
DOI: 10.1039/b916459f
PVP-stabilized palladium(0) nanoclusters are a highly active and long lived catalyst in hydrogen generation from the methanolysis of ammonia–borane.
Back matter
Phys. Chem. Chem. Phys., 2009, 11, 10526
DOI: 10.1039/b921871h
Back cover
Phys. Chem. Chem. Phys., 2009, 11, 10527
DOI: 10.1039/b921873b
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