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Contents list for Physical Chemistry Chemical Physics, issue 27, 2009
Front cover
Phys. Chem. Chem. Phys., 2009, 11, 5521
DOI: 10.1039/b910954b
Contents and Chemical Science
Phys. Chem. Chem. Phys., 2009, 11, 5523
DOI: 10.1039/b910955m
Perspective
Shedding light on water structure at air–aqueous interfaces: ions, lipids, and hydration
Heather C. Allen, Nadia N. Casillas-Ituarte, M. Roxana Sierra-Hernández, Xiangke Chen and Cheng Y. Tang,
Phys. Chem. Chem. Phys., 2009, 11, 5538
DOI: 10.1039/b901209e
An overview of past and current vibrational sum frequency generation spectroscopic studies of water structure at air–aqueous interfaces.
Communications
Local condensation around oxygen vacancies in t-LaNbO4 from first principles calculations
Akihide Kuwabara, Reidar Haugsrud, Svein Stølen and Truls Norby,
Phys. Chem. Chem. Phys., 2009, 11, 5550
DOI: 10.1039/b813881h
Local condensations are found around single- and double-ionized oxygen vacancies in t-LaNbO4 and linking units of Nb2O74- and Nb3O117- are formed, respectively. Wave functions attributed to defect levels of the oxide ion vacancies are localized at the linkages.
The exploration of domain sizes and orientation directions in ordered assembled nanoparticles with electron Moiré fringes
Satoshi Kishimoto and Yusuke Yamauchi,
Phys. Chem. Chem. Phys., 2009, 11, 5554
DOI: 10.1039/b903052b
Domain sizes and orientation directions in ordered assembled nanoparticles can be simultaneously obtained by electron Moiré fringes, without direct observation.
Incorrect diatomic dissociation in variational reduced density matrix theory arises from the flawed description of fractionally charged atoms
Helen Van Aggelen, Patrick Bultinck, Brecht Verstichel, Dimitri Van Neck and Paul W. Ayers,
Phys. Chem. Chem. Phys., 2009, 11, 5558
DOI: 10.1039/b907624g
Compared to the expected linear energy versus occupancy relationship, variational second order density matrix energies are much too low for non-integer occupancies.
Papers
Coping with the anisotropy in the analytical representation of an ab initio potential energy surface for the Cl2 dimer
M. H. Karimi-Jafari, Mitra Ashouri and Azadeh Yeganeh-Jabri,
Phys. Chem. Chem. Phys., 2009, 11, 5561
DOI: 10.1039/b900847k
Fitted PES over the well depth of planar structures.
Band gap effect on the photocatalytic activity of supramolecular structures obtained by entrapping photosensitizers in different inorganic supports
Bogdan Cojocaru, 
tefan Nea
u, Vasile I. Pârvulescu, Karifala Dumbuya, Hans-Peter Steinrück, J. Michael Gottfried, Carmela Aprile, Hermenegildo Garcia and J. C. Scaiano,
Phys. Chem. Chem. Phys., 2009, 11, 5569
DOI: 10.1039/b902348h
Electronic interactions occur between the porous hosts and active photosensitizers, like metallo-phthalocyanines and 2,4,6-triphenylpyrylium (TP+) ions.
Reduction of protons assisted by a hexanuclear nickel thiolate metallacrown: protonation and electrocatalytic dihydrogen evolution
Raja Angamuthu and Elisabeth Bouwman,
Phys. Chem. Chem. Phys., 2009, 11, 5578
DOI: 10.1039/b904932k
A hexanuclear nickel cluster showing unusual stability in acidic solutions can be used for electrocatalytic hydrogen evolution mimicking functional hydrogenase activity.
Molecular dynamics simulation of the electrochemical interface between a graphite surface and the ionic liquid [BMIM][PF6]
Sergey A. Kislenko, Igor S. Samoylov and Ravil H. Amirov,
Phys. Chem. Chem. Phys., 2009, 11, 5584
DOI: 10.1039/b823189c
It is shown that a near-graphite-surface ionic liquid has a well-ordered structure that strongly depends on the surface charge density.
Motion of single wandering diblock-macromolecules directed by a PTFE nano-fence: real time SFM observations
Marat O. Gallyamov, Shuhui Qin, Krzysztof Matyjaszewski, Alexei Khokhlov and Martin Möller,
Phys. Chem. Chem. Phys., 2009, 11, 5591
DOI: 10.1039/b819011a
Vapour-induced directed propulsion of a group of adsorbed brush-like macromolecules by a shrinking PTFE nano-fence: first steps towards an artificial molecular walker.
A spectroscopic and DFT study of thiophene-substituted metalloporphyrins as dye-sensitized solar cell dyes
Samuel J. Lind, Keith C. Gordon, Sanjeev Gambhir and David L. Officer,
Phys. Chem. Chem. Phys., 2009, 11, 5598
DOI: 10.1039/b900988d
Thiophene 
-substituted porphyrins: a break in the chain for solar cell performance.
Thermal reversion of spirooxazine in ionic liquids containing the [NTf2]- anion
Simon Coleman, Robert Byrne, Stela Minkovska and Dermot Diamond,
Phys. Chem. Chem. Phys., 2009, 11, 5608
DOI: 10.1039/b901417a
We report the effect of changing the cation species of NTf2 based ILs and their effect on spirocyclic compounds due to possible nano-structuring found within the solvent system.
The UKB prescription and the heavy atom effects on the nuclear magnetic shielding of vicinal heavy atoms
Alejandro F. Maldonado and Gustavo A. Aucar,
Phys. Chem. Chem. Phys., 2009, 11, 5615
DOI: 10.1039/b820609k
Large time-savings and heavy-atom effects on NMR shielding of vicinal heavy atoms by fully relativistic calculations.
Defect structure in lithium-doped polymer-derived SiCN ceramics characterized by Raman and electron paramagnetic resonance spectroscopy
Emre Erdem, Valentina Mass, Armin Gembus, Armin Schulz, Verena Liebau-Kunzmann, Claudia Fasel, Ralf Riedel and Rüdiger-A. Eichel,
Phys. Chem. Chem. Phys., 2009, 11, 5628
DOI: 10.1039/b822457a
Defect states that may impact the electronic properties for lithium-doped polymer-derived silicon carbonitride ceramics have been investigated by EPR and Raman spectroscopy.
The effect of Mn oxidation state on metal core electron excitations in manganese dimers: a time-dependent density functional investigation
Adrian R. Jaszewski, Rob Stranger and Ronald J. Pace,
Phys. Chem. Chem. Phys., 2009, 11, 5634
DOI: 10.1039/b900694j
Time-dependent DFT calculation of Mn K-edge X-ray absorption energies in metal complexes.
Theoretical study of the gas-phase ozonolysis of -pinene (C10H16)
T. L. Nguyen, J. Peeters and L. Vereecken,
Phys. Chem. Chem. Phys., 2009, 11, 5643
DOI: 10.1039/b822984h
A theoretical kinetics study evaluates the product distribution of the -pinene ozonolysis, a monoterpene reaction important in tropospheric chemistry.
DFT 2H quadrupolar coupling constants of ruthenium complexes: a good probe of the coordination of hydrides in conjuction with experiments
Iker del Rosal, Torsten Gutmann, Laurent Maron, Franck Jolibois, Bruno Chaudret, Bernadeta Walaszek, Hans-Heinrich Limbach, Romuald Poteau and Gerd Buntkowsky,
Phys. Chem. Chem. Phys., 2009, 11, 5657
DOI: 10.1039/b822150b
DFT calculations allow, in most cases, the unambiguous assignment of the signals of low-temperature 2H NMR spectra of ruthenium complexes.
Electronic structure of Lewis acid sites on high surface area aluminium fluorides: a combined XPS and ab initio investigation
Anna Makarowicz, Christine L. Bailey, Norbert Weiher, Erhard Kemnitz, Sven L. M. Schroeder, Sanghamitra Mukhopadhyay, Adrian Wander, Barry G. Searle and Nicholas M. Harrison,
Phys. Chem. Chem. Phys., 2009, 11, 5664
DOI: 10.1039/b821484k
XPS studies show that the Lewis acidity of high surface area AlF3 depends on local coordination, bulk hydroxylation and water adsorption.
Electrochemistry of poly(3,4-ethylenedioxythiophene)-polyaniline/Prussian blue electrochromic devices containing an ionic liquid based gel electrolyte film
Melepurath Deepa, Arvind Awadhia and Shweta Bhandari,
Phys. Chem. Chem. Phys., 2009, 11, 5674
DOI: 10.1039/b900091g
Tunable coloration efficiency of poly(3,4-ethylenedioxythiophene)–polyaniline/Prussian blue based electrochromic devices controlled by the magnitude of the applied potential.
Electron energy loss spectroscopy and anion formation in gas phase coronene
Robert Abouaf and Sergio Díaz-Tendero,
Phys. Chem. Chem. Phys., 2009, 11, 5686
DOI: 10.1039/b904614c
Electronic and vibrational excitations, as well as anion formation are presented by electron collisions with gas phase coronene in a joint experimental–theoretical study.
Hydrogen-induced mitigation of O on Ru(10
0): a density-functional study
I. N. Yakovkin,
Phys. Chem. Chem. Phys., 2009, 11, 5695
DOI: 10.1039/b903099a
Simulations predict that O can be removed from an Ru(100) surface by heating to 330 K in an H2 atmosphere.
Evolution of the structures and stabilities of boron-doped lithium cluster cations: ab initio and DFT studies
Ying Li, Yong-Jun Liu, Di Wu and Zhi-Ru Li,
Phys. Chem. Chem. Phys., 2009, 11, 5703
DOI: 10.1039/b901333d
The first theoretical studies on BLin+ will help to understand the evolution of their structures and stabilities with size.
Divalent carbon atom as the proton acceptor in hydrogen bonding
Miros
aw Jabo
ski and Marcin Palusiak,
Phys. Chem. Chem. Phys., 2009, 11, 5711
DOI: 10.1039/b901968e
In specific conditions, the carbon atom may act as a typical proton acceptor and may form typical hydrogen bonds in a similar manner to O and N atoms.
Frequency of negative differential resistance electrochemical oscillators: theory and experiments
István Z. Kiss, Lindsey N. Pelster, Mahesh Wickramasinghe and Gregory S. Yablonsky,
Phys. Chem. Chem. Phys., 2009, 11, 5720
DOI: 10.1039/b904650j
The frequency of negative differential resistance electrochemical oscillators is theoretically derived and experimentally verified in copper and nickel electrodissolution.
Photoabsorption measurements and theoretical calculations of the electronic state spectroscopy of propionic, butyric, and valeric acids
A. Vicente, R. Antunes, D. Almeida, I. J. A. Franco, S. V. Hoffmann, N. J. Mason, S. Eden, D. Duflot, S. Canneaux, J. Delwiche, M.-J. Hubin-Franskin and P. Limão-Vieira,
Phys. Chem. Chem. Phys., 2009, 11, 5729
DOI: 10.1039/b823500g
Absolute photoabsorption cross sections of propionic, butyric and valeric acids have been measured. These are the first complete studies of their neutral electronic states above the 
* 
nO band.
The electronic structure and ionic diffusion of nanoscale LiTiO2 anatase
W. J. H. Borghols, D. Lützenkirchen-Hecht, U. Haake, E. R. H. van Eck, F. M. Mulder and M. Wagemaker,
Phys. Chem. Chem. Phys., 2009, 11, 5742
DOI: 10.1039/b823142g
The structural, ionic and electronic properties of the recently found high-capacity surface layer in lithium-inserted nanoscale TiO2 anatase.
Ice growth in supercooled solutions of a biological 
antifreeze
, AFGP 1–5: an explanation in terms of adsorption rate for the concentration dependence of the freezing point
C. A. Knight and A. L. DeVries,
Phys. Chem. Chem. Phys., 2009, 11, 5749
DOI: 10.1039/b821256b
Characteristics of ice grown from solutions of an antifreeze glycopeptide depend strongly upon both supercooling and the concentration, and reveal important aspects of how the biological, non-equilibrium antifreezes work.
Surface photochemistry: alloxazine within nanochannels of Na+ and H+ ZSM-5 zeolites
L. F. Vieira Ferreira, A. I. Costa, I. Ferreira Machado, A. M. Botelho do Rego, E. Sikorska and M. Sikorski,
Phys. Chem. Chem. Phys., 2009, 11, 5762
DOI: 10.1039/b903013a
Alloxazine entrapped in acidic ZSM-5 zeolites exists in the form of emissive monomers and, in hydrophobic hosts, emission from the aggregated form predominates.
Preparation, structure, and stability of Pt and Pd monolayer modified Pd and Pt electrocatalysts
P. P. Wells, E. M. Crabb, C. R. King, R. Wiltshire, B. Billsborrow, D. Thompsett and A. E. Russell,
Phys. Chem. Chem. Phys., 2009, 11, 5773
DOI: 10.1039/b823504j
Controlled surface reactions yield both Pt/Pd and Pd/Pt core–shell electrocatalysts with possible applications in PEM fuel cells.
EPR spectroscopic investigation of radical-induced degradation of partially fluorinated aromatic model compounds for fuel cell membranes
Frank Schönberger, Jochen Kerres, Herbert Dilger and Emil Roduner,
Phys. Chem. Chem. Phys., 2009, 11, 5782
DOI: 10.1039/b817070c
Reactions between model compounds for poly(aryl) ionomers and photochemically generated hydroxyl radicals were investigated by EPR spectroscopy.
Density functional study of aurophilic interaction in [X(AuPH3)2+]2 (X = F, Cl, Br, I)
Hua Fang, Xiao-Gang Zhang and Shu-Guang Wang,
Phys. Chem. Chem. Phys., 2009, 11, 5796
DOI: 10.1039/b821546d
Both the geometric structure and intermolecular Au
Au interaction of dication complexes are described well by the X
density functional.
A stepwise atomic, valence-molecular, and full-molecular optimisation of the Hartree–Fock/Kohn–Sham energy
Branislav Jansík, Stinne Høst, Mikael P. Johansson, Jeppe Olsen, Poul Jørgensen and Trygve Helgaker,
Phys. Chem. Chem. Phys., 2009, 11, 5805
DOI: 10.1039/b901987a
A highly cost-effective algorithm for optimising the self consistent field (SCF) energy to a minimum is detailed.
Adsorption dynamics of H2 on Pd(100) from first principles
A. Lozano, A. Gross and H. F. Busnengo,
Phys. Chem. Chem. Phys., 2009, 11, 5814
DOI: 10.1039/b905432b
Rotational effects on dissociative adsorption of H2 molecules impinging on Pd(100) are studied using the classical trajectory method and density functional theory calculations.
Direct spectroscopic detection of framework-incorporated vanadium in mesoporous silica materials
Sepideh Zamani, Vera Meynen, Alina-Mihaela Hanu, Myrjam Mertens, Eveline Popovici, Sabine Van Doorslaer and Pegie Cool,
Phys. Chem. Chem. Phys., 2009, 11, 5823
DOI: 10.1039/b819442b
Feasibility for EPR to reveal structural information on true incorporation of metal ions in framework positions leading to metal oxides after calcination.
Adsorption of cyanodiacetylene on ice: a periodic approach
Frédéric Labat and Claude Pouchan,
Phys. Chem. Chem. Phys., 2009, 11, 5833
DOI: 10.1039/b817809g
Periodic hybrid DFT calculations reveal the relevant role of the pi system of cyanodiacetylene in its adsorption on ice.
Infrared spectroscopy of 
forbidden
peptide sequences
Timothy D. Vaden, Sally A. N. Gowers and Lavina C. Snoek,
Phys. Chem. Chem. Phys., 2009, 11, 5843
DOI: 10.1039/b903039e
Two evolutionary forbidden pentapeptide sequences were studied experimentally and computationally, and their proposed structures support the hypothesis that they restrict the protein folding process.
Back cover
Phys. Chem. Chem. Phys., 2009, 11, 5851
DOI: 10.1039/b910956k
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