Take a look! inside this issue - University of Arizona

Take a look! inside this issue - University of Arizona

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P PCP FQ6 (9) 1 997– 2542 (20 04)

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I SSN 1463 –907 6

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PCCP Physical Chemistry Chemical Physics

Cover See A. Sanov and W. C. Lineberger, pp. 2018–2032. Artist’s view of the s&p model treatment of negative-ion photodetachment. The electron waves shown are responsible for the angular anisotropy of the photoelectron images, which are depicted as islands floating among the water waves. The third of the three photoelectron images (islands) corresponds to 400 nm photodetachment of S2, while the first and second are obtained in 800 and 267 nm detachment from CS2, respectively. The molecular orbitals (shown in different lab-frame orientations) on the right are the a1 HOMO, b2 (HOMO  1) and a2 (HOMO  2) of the anion. The s and p orbitals on the left represent the s&p-wave expansion of the free (photodetached) electron formed via the a11, b21, and a21 photodetachment channels (laser polarization is assumed to be vertical). The corresponding photodetachment bands can be seen in the middle photoelectron image below. Image kindly supplied by A. Sanov, Department of Chemistry, University of Arizona, Tucson, AZ, USA.

contents C33

C40

Drawing together the research highlights and news from all RSC publications, Chemical Science provides a ‘ snapshot ’ of the latest developments across the chemical sciences showcasing newsworthy articles, as well as the most significant scientific advances.

1997 1999

COMMUNICATIONS

Pressure dependence of the reaction H + O2 (+Ar) ! HO2 (+Ar) in the range 1–900 bar and 300–700 K J. Hahn, L. Krasnoperov, K. Luther and J. Troe The falloff curves of a central reaction in combustion and supercritical water oxidation were for the first time measured up to very high temperatures and pressures

This journal is Q The Owner Societies 2004

Phys. Chem. Chem. Phys., 2004, 6

i

2000 2002

COMMUNICATIONS

Effect of platinum morphology on lean reduction of NO with C3H6 Ioan Balint, Akane Miyazaki and Ken-ichi Aika The relationship between the morphology (size and shape) of alumina supported Pt nanoparticles and catalytic behavior for lean reduction of NO with C3H6 is investigated.

2003 2007

Localization of Cu+ sites and framework Al positions in high-silica zeolites: Combined experimental and theoretical study ˇ icˇmanec, Petr Knotek, Roman Bula´nek, Pavel C Dana Nachtigallova´ and Petr Nachtigall Information about framework Al localization can be obtained from CO-TPD spectra analysis of Cuþ/ZSM-5.

2008 2011

What is the nature of the long bond in the TCNE22r p-dimer? Yousung Jung and Martin Head-Gordon ˚ ) observed in TCNE22 p-dimers is The long C–C bond (2.9 A due to significant dispersion attractions, as well as their intradimer partial p-bonding interactions.

2012 2014

Observation of low frequency vibrational modes in a mutant of the green fluorescent protein Konstantin L. Litvinenko and Stephen R. Meech Ultrafast coherence spectroscopy reveals low frequency modes in a mutant of the green fluorescent protein.

2015 2017

Adsorption of hydrocarbons in zeolites from molecular simulations. The alkane–ferrierite system revisited P. Pascual and A. Boutin Linear alkanes adsorption in zeolite ferrierite is reinvestigated with a new simulation model reproducing subtle changes in adsorption sites occupancies.

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INVITED ARTICLE

2018 2032

Cluster anions: Structure, interactions, and dynamics in the sub-nanoscale regime Andrei Sanov and W. Carl Lineberger

RESEARCH PAPERS

Properties of Molecules 2033 2039

Cyclopent[b,c]acenaphthylene: An elusive isomer of pyracylene with the ring currents of an annelated pentalene Remco W. A. Havenith, Leonardus W. Jenneskens, Patrick W. Fowler and Erich Steiner

2040 2043

Construction of planar graphs for IPR fullerenes using 5- and 6-fold rotational symmetry: some eigenspectral analysis Bholanath Mandal, Manas Banerjee and Asok K. Mukherjee

2044 2047

Density functional studies of the luminescence of Si29H36 Dage Sundholm

2048 2058

Rydberg Matter as the diffuse interstellar band (DIB) carrier in interstellar space: the model and accurate calculations of band centres Leif Holmlid

2059 2065

The effect of local approximations in coupled-cluster wave functions on dipole moments and static dipole polarisabilities Tatiana Korona, Klaus Pflu¨ger and Hans-Joachim Werner

2066 2082

Optical bands of dodecanuclear compounds H4PVMo11O40 . yH2O with Keggin structure. Semiclassical vibronic model S. Klokishner, J. Melsheimer, F. S. Jentoft and R. Schlo¨gl

2083 2087

A density functional study of the dimerization mechanisms of molybdenum(VI) in aqueous solution Sabri Messaoudi, Eric Furet, Re´gis Gautier, Eric Le Fur and Jean-Yves Pivan

2088 2092

Solute relaxation on the solvatochromism of ortho-betaine dyes. A sequential Monte Carlo/quantum mechanics study Marcelo Zaldini Hernandes, Ricardo Longo, Kaline Coutinho and Sylvio Canuto

2093 2100

Neutral excited radicals formed by ethylene photodissociation in the 8–24 eV region Koutayba Alnama, Se´verine Boye´, Ste´phane Douin, Fabrizio Innocenti, John O’Reilly, Anne-Lise Roche, Niloufar Shafizadeh, Lucia Zuin and Dolores Gauyacq

2101 2108

Rotational isomers of lactic acid: first experimental observation of higher energy forms Ana Borba, Andrea Go´mez-Zavaglia, Leszek Lapinski and R. Fausto

2109 2118

O–H Bond dissociation enthalpies in hydroxyphenols. A time-resolved photoacoustic calorimetry and quantum chemistry study Catarina F. Correia, Rita C. Guedes, Rui M. Borges dos Santos, Benedito J. Costa Cabral and Jose´ A. Martinho Simo˜es This journal is Q The Owner Societies 2004

Phys. Chem. Chem. Phys., 2004, 6

iii

RESEARCH PAPERS

2119 2124

Paramagnetic relaxation of cyclohexane radical cation in solution as measured by the method of time-resolved magnetic field effect V. I. Borovkov and Yu. N. Molin

2125 2135

Conformational stabilities of dicyclopropyl ketone determined from variable temperature infrared spectra of xenon solutions and ab initio calculations Charles J. Wurrey, Chao Zheng, Gamil A. Guirgis and James R. Durig

2136 2144

X-ray and neutron diffraction studies and molecular dynamics simulations of liquid DMSO Usa Onthong, Tu¨nde Megyes, Imre Bako´, Tama´s Radnai, Tama´s Gro´sz, Kersti Hermansson and Michael Probst

Kinetics and Reaction Dynamics 2145 2151

Temperature-dependent kinetics study of the reactions of O(1D2) with N2 and O2 R. S. Strekowski, J. M. Nicovich and P. H. Wine

2152 2161

Kinetic studies of the reactions of O(1D) with several atmospheric molecules Edward J. Dunlea and A. R. Ravishankara

2162 2171

Laser induced fluorescence studies of the reactions of O(1D2) with N2 , O2 , N2O, CH4 , H2 , CO2 , Ar, Kr and n-C4H10 Mark A. Blitz, Terry J. Dillon, Dwayne E. Heard, Michael J. Pilling and Ian D. Trought

2172 2178

Reaction of O(3P) with the alkyl iodides: CF3I, CH3I, CH2I2 , C2H5I, 1-C3H7I and 2-C3H7I M. A. Teruel, T. J. Dillon, A. Horowitz and J. N. Crowley

2179 2184

Dynamics study of ClO + O2 collisions and their role in the chemistry of stratospheric ozone O. B. M. Teixeira, J. M. C. Marques and A. J. C. Varandas

2185 2197

A potential energy surface and a trajectory study of photodynamics and strong-field alignment of ClF molecule in rare gas (Ar,Kr) solids Toni Kiljunen, Matias Bargheer, Markus Gu¨hr and Nikolaus Schwentner

2198 2204

Effect of translational energy on the reaction Li + HF(v = 0) ! LiF + H O. Ho¨bel, R. Bobbenkamp, A. Paladini, A. Russo and H. J. Loesch

2205 2210

Unraveling the chemical dynamics of bimolecular reactions of ground state boron atoms, B(2Pj), with acetylene, C2H2(X 1Rg+) R. I. Kaiser, N. Balucani, N. Galland, F. Caralp, M. T. Rayez and Y. Hannachi

2211 2215

Absolute rate coefficients of the reactions of CF2(a˜ 3B1) with C3H8 , C3H6 , iso-C4H8 and C3H4 between 295 and 550 K Bart Dils, Raviraj Mahabaleshwar Kulkarni, Jozef Peeters and Shaun Avondale Carl

2216 2223

Kinetics of the reaction of vinyl radicals with NO: Ab initio theory, master equation predictions, and laser absorption measurements Frank Striebel, Leonard E. Jusinski, Askar Fahr, Joshua B. Halpern, Stephen J. Klippenstein and Craig A. Taatjes

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RESEARCH PAPERS

2224 2229

Rate coefficients and production of vibrationally excited HCl from the reactions of chlorine atoms with methanol, ethanol, acetaldehyde and formaldehyde Paul W. Seakins, John J. Orlando and Geoffrey S. Tyndall

2230 2236

A kinetic study of the reaction of Cl with a series of linear and ramified ketones as a function of temperature Carlos A. Cuevas, Alberto Notario, Ernesto Martı´nez and Jose´ Albaladejo

2237 2244

On the role of s-cis conformers in the reaction of dienes with OH radicals Misaela Francisco-Ma´rquez, J. Rau´l Alvarez-Idaboy, Annia Galano and Annik Vivier-Bunge

2245 2253

Gas phase oxidation of benzene: Kinetics, thermochemistry and mechanism of initial steps Se´verine Raoult, Marie-The´re`se Rayez, Jean-Claude Rayez and Robert Lesclaux

2254 2259

Switched external magnetic field CIDNP studies of coupling reaction of carbon-centered radicals with TEMPO N. V. Lebedeva, D. P. Zubenko, E. G. Bagryanskaya, R. Z. Sagdeev, G. S. Ananchenko, S. Marque, D. Bertin and P. Tordo

2260 2266

Dynamic solvent effects on the fading of a merocyanine formed from a spironaphthoxazine. A case of a strong coupling between chemical and medium coordinate Hiroharu Kono, Hiroyuki Osako, Makoto Sasaki, Toru Takahashi, Yasushi Ohga, Tsutomu Asano, Michael Hildebrand and Noham N. Weinberg

2267 2275

Free electron transfer mirrors rotational conformers of substituted aromatics: Reaction of benzyltrimethylsilanes with n-butyl chloride parent radical cations Ortwin Brede, Ralf Hermann, Sergej Naumov, Antonios K. Zarkadis, Gerasimos P. Perdikomatis and Michael G. Siskos

2276 2280

Intramolecular charge transfer in bipolar molecules for electron and hole transporting materials R. Karpicz, V. Gulbinas, A. Undzenas, J. V. Grazulevicius and R. Lygaitis

2281 2284

Proton transfer in 1,4-dioxane/ammonia hydrogen bond clusters Tujin Shi, Dalin Yang, Qihe Zhu, Jianhong Ge, Peng Bai, Liusi Sheng, Guohua Wu and Yunwu Zhang

Statistical Mechanics and Thermodynamics 2285 2290

The continuity and family concepts: Useful tools in fluid phase science Gerhard M. Schneider

2291 2294

Liquid–liquid phase equilibria in nitrobenzene–hexane critical mixture under negative pressure A. Drozd-Rzoska, S. J. Rzoska and A. R. Imre

2295 2300

High pressure phase behavior of carbon dioxide + heptadecafluorodecyl acrylate and carbon dioxide + heptadecafluorodecyl methacrylate systems Won Bae, Hyunsoon Shin and Hwayong Kim

2301 2306

Global phase diagrams of the van der Waals–Dieterici and the BMCSL–Dieterici equations of state Jan Bumba and Jirˇ´ı Kolafa This journal is Q The Owner Societies 2004

Phys. Chem. Chem. Phys., 2004, 6

v

RESEARCH PAPERS

2307 2313

Barotropic phenomena in complex phase behaviour Sergio E. Quin˜ones-Cisneros

2314 2319

On the classification and representation of ternary phase diagrams: The yin and yang of a T–x approach Jose´ N. Canongia Lopes

2320 2326

Homotopy continuation based prediction of azeotropy in binary and multicomponent mixtures through equations of state Naveed Aslam and Aydin K. Sunol

2327 2334

Kinetics of solid hydrate formation by carbon dioxide: Phase field theory of hydrate nucleation and magnetic resonance imaging B. Kvamme, A. Graue, E. Aspenes, T. Kuznetsova, L. Gra´na´sy, G. To´th, T. Pusztai and G. Tegze

2335 2340

Accurate equation of state of the hard sphere fluid in stable and metastable regions Jirˇ´ı Kolafa, Stanislav Labı´k and Anatol Malijevsky´

2341 2351

Simple analytical approximation of the longitudinal electronic relaxation rate of Gd(III) complexes in solutions Elie Belorizky and Pascal H. Fries

2352 2357

A study of tri-phasic behavior of ionic liquid–methanol–CO2 systems at elevated pressures Zhaofu Zhang, Weize Wu, Zhimin Liu, Buxing Han, Haixiang Gao and Tao Jiang

Macromolecules and Soft Matter 2358 2363

Hydrodynamic parameters of hydrated macromolecules: Monte Carlo calculation M. Ba´no´, J. Marek and M. Stupa´k

2364 2372

Structural changes in CTAB/H2O mixtures using a rheological approach Luigi Coppola, Raffaella Gianferri, Isabella Nicotera, Cesare Oliviero and Giuseppe Antonio Ranieri

2373 2378

Thermal diffusion in a critical polymer blend W. Enge and W. Ko¨hler

2379 2386

Adsorbed layer structure of a weak polyelectrolyte studied by colloidal probe microscopy and QCM-D as a function of pH and ionic strength Shannon M. Notley, Simon Biggs, Vincent S. J. Craig and Lars Wa˚gberg

Nanosciences 2387 2390

Evidence of ultrafast optical switching behaviour in individual single-walled carbon nanotubes H. Hippler, A.-N. Unterreiner, J.-P. Yang, S. Lebedkin and M. M. Kappes

2391 2395

Effects of ultrasound on the microenvironment in reverse micelles and synthesis of nanorods and nanofibers Jianling Zhang, Buxing Han, Dongxia Liu, Jing Chen, Zhimin Liu, Tiancheng Mu, Rui Zhang and Guangying Yang

vi

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RESEARCH PAPERS

2396 2402

Photoexcited triplets of nitrodiphenylpolyenes hosted in channel cavities. A time resolved EPR study Antonio Barbon, Marco Bortolus, Marina Brustolon, Anna Lisa Maniero and Roberto Zanre`

Interfaces, Electrochemistry 2403 2408

The solid-state reaction of a functionalised polypyrrole; analysis using high resolution X-ray photoelectron spectroscopy J. M. Cooper, A. Glidle, A. R. Hillman, M. D. Ingram, C. Ryder and K. S. Ryder

2409 2414

Self-motion of a camphor disk coupled with convection Hiroyuki Kitahata, Shin-ichi Hiromatsu, Yukie Doi, Satoshi Nakata and Mohammed Rafiqul Islam

2415 2419

Probing possible structural models at the air/H2SO4(aq) interface: a second harmonic generation study A. J. Fordyce, W. J. Bullock, R. D. Spencer-Smith and J. G. Frey

2420 2425

Reversible aggregation, precipitation and re-dissolution of rhodamine 6G in aqueous sodium dodecyl sulfate J. C. Micheau, G. V. Zakharova and A. K. Chibisov

Biophysical Chemistry 2426 2433

First principles electrochemical study of redox events in DNA bases and chemical repair in aqueous solution Jorge Llano and Leif A. Eriksson

2434 2439

Conformational determination of [Leu]enkephalin based on theoretical and experimental VA and VCD spectral analyses S. Abdali, K. J. Jalkanen, X. Cao, L. A. Nafie and H. Bohr

2440 2445

Partial molar isentropic and isothermal compressibilities of some N-acetyl amino acid amides in aqueous solution at 298.15 K Gavin R. Hedwig and Harald Høiland

Solids and Materials Science 2446 2453

Structure and dynamics of interlayer species in a hydrated Zn-vermiculite. A molecular dynamics study Mehdi Arab, Daniel Bougeard and Konstantin S. Smirnov

2454 2460

Evidence for C60 dimerisation in the fulleride [Cr(C9H12)2]+C60r Andreas Ho¨nnerscheid, Leo van Wu¨llen, Robert Dinnebier, Martin Jansen, Ju¨rgen Rahmer and Michael Mehring

2461 2467

Formation of cyanide-functionalized SBA-15 and its transformation to carboxylate-functionalized SBA-15 Chia-min Yang, Yanqin Wang, Bodo Zibrowius and Ferdi Schu¨th

2468 2479

Surface chemical functionalities in bioactive glasses. The gas/solid adsorption of acetonitrile Marta Cerruti, Vera Bolis, Giuliana Magnacca and Claudio Morterra This journal is Q The Owner Societies 2004

Phys. Chem. Chem. Phys., 2004, 6

vii

RESEARCH PAPERS

2480 2483

Structure and bonding in single- and two-phase alumina-based glasses Richard Weber, Chris J. Benmore, Joan Siewenie, Jacob Urquidi and Thomas S. Key

2484 2493

A rhenium carbonyl bonded to highly dealuminated zeolite Y: structure determination by infrared and X-ray absorption spectroscopies Bryan Enderle and Bruce C. Gates

2494 2501

A calorimetric and statistical mechanics study of ammonia adsorption in zeolite NaY Bruno Boddenberg, Gairat U. Rakhmatkariev, Aneta Wozniak and Stefan Hufnagel

Catalysis 2502 2512

Formation of carboxy species at CO/Al2O3 interfaces. Impacts of surface hydroxylation, potassium alkalization and hydrogenation as assessed by in situ FTIR spectroscopy Alexandra Iordan, Mohamed I. Zaki and Charles Kappenstein

2513 2522

Acidity of sulfated oxides: Al2O3 , TiO2 and SiO2 . Application of test reactions Marek Marczewski, Agnieszka Jakubiak, Hanna Marczewska, Anna Frydrych, Małgorzata Gontarz and Anna S´nieguła

2523 2528

Elucidation of the local structure of active titanium(IV) sites on silica-based phase-boundary catalysts for alkene epoxidation with aqueous hydrogen peroxide Keita Ikeue, Shigeru Ikeda, Atsushi Watanabe and Bunsho Ohtani

2529 2533

Measurement of the relative acid strength and acid amount of solid acids by argon adsorption Hiromi Matsuhashi and Kazushi Arata

2534 2541

Anomalous valence changes and specific dinitrogen adsorption features of copper ion exchanged in ZSM-5 zeolite prepared from an aqueous solution of [Cu(NH3)2]+ Yasushige Kuroda, Atsushi Itadani, Ryotaro Kumashiro, Tomomi Fujimoto and Mahiko Nagao ADDITIONS AND CORRECTIONS

2542 2542

Structure and the conductive behaviour of hydrate melt coexisting with porous solid materials—a-Al2O3 powder/ZnCl2 hydrate melt coexisting system Minoru Mizuhata, Yasushi Sumihiro and Shigehito Deki

2542 2542

A comparison of water adsorption on ordered and disordered silica substrates Joe¨l Puibasset and Roland J.-M. Pellenq

* Indicates the author for correspondence: see article for details. Electronic supplementary information is available on http://www.rsc.org/esi: see article for further information. viii

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