ChemPhysChem

Cover image for Vol. 14 Issue 4

Special Issue: Aggregation of Small Molecules

March 18, 2013

Volume 14, Issue 4

Pages 629–856

  1. Cover Pictures

    1. Top of page
    2. Cover Pictures
    3. Editorial
    4. Graphical Abstract
    5. Editors' selection
    6. News
    7. Minireview
    8. Concept
    9. Communication
    10. Articles
    1. You have free access to this content
      Cover Picture: Laser Spectroscopic Study of Cold Host–Guest Complexes of Crown Ethers in the Gas Phase (ChemPhysChem 4/2013) (page 629)

      Prof. Yoshiya Inokuchi, Dr. Ryoji Kusaka, Prof. Takayuki Ebata, Dr. Oleg V. Boyarkin and Prof. Thomas R. Rizzo

      Article first published online: 11 MAR 2013 | DOI: 10.1002/cphc.201390015

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      The mechanism of molecular recognition in host–guest chemistry has been of interest to many researchers. The key issues for the recognition are the relationship of the size of the guest species and the cavity of the host, the flexibility of the guest/host species and the effect of solvent. On p. 649, T. Ebata, T. R. Rizzo et al. review laser spectroscopic studies performed for cold host-guest complexes of crown ethers in the gas phase to unravel such the problems at the molecular level.

    2. You have free access to this content
      Inside Cover: Threshold Collision-Induced Dissociation of Hydrated Magnesium: Experimental and Theoretical Investigation of the Binding Energies for Mg2+(H2O)x Complexes (x=2–10) (ChemPhysChem 4/2013) (page 630)

      Damon R. Carl and Prof. Peter B. Armentrout

      Article first published online: 11 MAR 2013 | DOI: 10.1002/cphc.201390016

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      Collision-induced dissociation is used to quantitatively measure the energy for loss of water from magnesium dications solvated with two to ten water molecules. These experimental results agree well with theoretical calculations, as shown on p. 681 by D. R. Carl and P. B. Armentrout.

    3. You have free access to this content
      Inside Cover: Ethyl Acetate: X-ray, Solvent and Computed Structures (ChemPhysChem 4/2013) (page 630)

      Dr. A. Daniel Boese, Dr. Michael Kirchner, Prof. Dr. Gustavo A. Echeverria and Prof. Dr. Roland Boese

      Article first published online: 11 MAR 2013 | DOI: 10.1002/cphc.201390020

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      Weak intermolecular interactions as explored by the DFG Research Unit 618 determine the aggregation of molecules in all states: gas, liquid and in the solid, and are presented in this special section (p. 799–856). Acetylene, as the smallest organic molecule capable of hydrogen-bond formation, is the subject of numerous studies, including co-crystallization with many kinds of partners. Complexes of a small number of molecules are used as models to understand the nucleation of crystals. Roland Boese and Christian Radek are credited for the picture and accompanying text.

  2. Editorial

    1. Top of page
    2. Cover Pictures
    3. Editorial
    4. Graphical Abstract
    5. Editors' selection
    6. News
    7. Minireview
    8. Concept
    9. Communication
    10. Articles
    1. You have free access to this content
      Editorial: Aggregation of Small Molecules: From Dimers to Crystals (pages 631–633)

      Prof. Dr. Gautam R. Desiraju, Prof. Dr. Mark A. Johnson and Prof. Dr. Wolfram Sander

      Article first published online: 26 FEB 2013 | DOI: 10.1002/cphc.201200980

  3. Graphical Abstract

    1. Top of page
    2. Cover Pictures
    3. Editorial
    4. Graphical Abstract
    5. Editors' selection
    6. News
    7. Minireview
    8. Concept
    9. Communication
    10. Articles
  4. Editors' selection

    1. Top of page
    2. Cover Pictures
    3. Editorial
    4. Graphical Abstract
    5. Editors' selection
    6. News
    7. Minireview
    8. Concept
    9. Communication
    10. Articles
    1. Editors' Selection: ChemPhysChem 4/2013 (page 642)

      Article first published online: 11 MAR 2013 | DOI: 10.1002/cphc.201390018

  5. News

    1. Top of page
    2. Cover Pictures
    3. Editorial
    4. Graphical Abstract
    5. Editors' selection
    6. News
    7. Minireview
    8. Concept
    9. Communication
    10. Articles
    1. Think the Unthinkable (pages 647–648)

      Article first published online: 11 MAR 2013 | DOI: 10.1002/cphc.201300185

  6. Minireview

    1. Top of page
    2. Cover Pictures
    3. Editorial
    4. Graphical Abstract
    5. Editors' selection
    6. News
    7. Minireview
    8. Concept
    9. Communication
    10. Articles
    1. Laser Spectroscopic Study of Cold Host–Guest Complexes of Crown Ethers in the Gas Phase (pages 649–660)

      Prof. Yoshiya Inokuchi, Dr. Ryoji Kusaka, Prof. Takayuki Ebata, Dr. Oleg V. Boyarkin and Prof. Thomas R. Rizzo

      Article first published online: 30 NOV 2012 | DOI: 10.1002/cphc.201200746

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      In the cold: The structure of cold inclusion complexes of crown ethers (CEs) with various neutral and ionic species in the gas phase is reported (see figure). By the combination of laser spectroscopy and theoretical analysis, details of the interaction energy and importance of the flexibility of CEs for the formation of unique complex structures as well as molecular recognition are discussed.

  7. Concept

    1. Top of page
    2. Cover Pictures
    3. Editorial
    4. Graphical Abstract
    5. Editors' selection
    6. News
    7. Minireview
    8. Concept
    9. Communication
    10. Articles
    1. What Molecular Features Govern the Mechanism of Supramolecular Polymerization? (pages 661–673)

      Chidambar Kulkarni, Prof. Sundaram Balasubramanian and Dr. Subi J. George

      Article first published online: 18 DEC 2012 | DOI: 10.1002/cphc.201200801

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      A molecular dilemma! The assigning of mechanisms of supramolecular polymerization based on molecular features is presented. It is conjectured that long-range interactions along the growth direction result in a cooperative mechanism and a lack thereof in an isodesmic pathway (see picture). The former can arise from intermolecular hydrogen bonding along the stack direction.

  8. Communication

    1. Top of page
    2. Cover Pictures
    3. Editorial
    4. Graphical Abstract
    5. Editors' selection
    6. News
    7. Minireview
    8. Concept
    9. Communication
    10. Articles
    1. Unexpected Low-Temperature Behaviour of Piroxicam Monohydrate (pages 675–679)

      Dr. Katharina Fucke, Dr. Alison J. Edwards, Dr. Michael R. Probert, Dr. Sarah E. Tallentire, Prof. Judith A. K. Howard and Prof. Jonathan W. Steed

      Article first published online: 14 JUN 2012 | DOI: 10.1002/cphc.201200316

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      Cool runnings: Upon cooling the monohydrate of the anti-inflammatory drug piroxicam shows reversible splitting (see picture). The cell also shows an irregular contraction over temperature and has a memory effect of its thermal history. This is due to strongly hydrogen bonded chains present in the monohydrate, which allow the crystal domains to contract separately from each other.

  9. Articles

    1. Top of page
    2. Cover Pictures
    3. Editorial
    4. Graphical Abstract
    5. Editors' selection
    6. News
    7. Minireview
    8. Concept
    9. Communication
    10. Articles
    1. Threshold Collision-Induced Dissociation of Hydrated Magnesium: Experimental and Theoretical Investigation of the Binding Energies for Mg2+(H2O)x Complexes (x=2–10) (pages 681–697)

      Damon R. Carl and Prof. Peter B. Armentrout

      Article first published online: 12 DEC 2012 | DOI: 10.1002/cphc.201200860

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      On a collision course: Threshold collision-induced dissociation and guided ion beam tandem mass spectrometry are used to determine the binding enthalpies for Mg2+(H2O)x complexes in which x=2–10 (see picture). The dominant process that takes place for all Mg2+(H2O)x complexes is the loss of a single water molecule. Moreover, the first experimental hydration energies for Mg2+(H2O)2 to Mg2+(H2O)4 are determined.

    2. MP2.5 and MP2.X: Approaching CCSD(T) Quality Description of Noncovalent Interaction at the Cost of a Single CCSD Iteration (pages 698–707)

      Robert Sedlak, Prof. Kevin E. Riley, Dr. Jan Řezáč, Dr. Michal Pitoňák and Prof. Pavel Hobza

      Article first published online: 11 JAN 2013 | DOI: 10.1002/cphc.201200850

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      Accurate and cheap! The performance of the MP2.5 and MP2.X methods, tested on the S22, S66, X40, and other benchmark datasets is briefly reviewed. It is found that both methods produce highly accurate binding energies for the complexes contained in these data sets. Both methods also provide reliable potential energy curves for the complexes in the S66 set. For purposes of comparison MP2, SCS(MI)-MP2, and SCS(MI)-CCSD results are also provided.

    3. Benchmarking the Lithium–Thiophene Complex (pages 708–715)

      Dr. Michael E. Harding and Prof. Dr. Wim Klopper

      Article first published online: 6 DEC 2012 | DOI: 10.1002/cphc.201200834

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      Now you know: Benchmark values for the equilibrium geometry and the binding energy of the lithium–thiophene complex (see picture) are computed using explicitly correlated coupled-cluster theory with singles and doubles, extended by triple and quadruple excitations.

    4. You have full text access to this OnlineOpen article
      Shifts in the ESR Spectra of Alkali-Metal Atoms (Li, Na, K, Rb) on Helium Nanodroplets (pages 716–722)

      Dr. Andreas W. Hauser, Thomas Gruber, Dr. Michael Filatov and Prof. Dr. Wolfgang E. Ernst

      Article first published online: 4 NOV 2012 | DOI: 10.1002/cphc.201200697

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      Every drop counts: He-droplet-induced changes of the hyperfine structure constants of alkali-metal atoms are investigated by a combination of relativistically corrected ab initio methods. The picture shows contour plots of the helium density obtained for Rb-doped He droplets of different sizes.

    5. Photoionization of Yb(NH3)n Complexes (pages 723–727)

      Matthew J. Guttridge, Sadna H. Don and Prof. Andrew M. Ellis

      Article first published online: 22 OCT 2012 | DOI: 10.1002/cphc.201200691

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      Come on inside: The ionization energies of complexes between a rare-earth metal (Yb) and ammonia were measured for the first time using photoionization mass spectrometry and the finding are supported by calculations. The results are consistent with the formation of “interior” complexes in which the Yb atom is embedded within a shell of NH3 molecules, rather than sitting on the surface of an (NH3)n cluster (see picture).

    6. Microsolvation of the 4-Aminobenzonitrile Cation (ABN+) in a Nonpolar Solvent: IR Spectra of ABN+[BOND]Ln (L=Ar and N2, n≤4) (pages 728–740)

      Matthias Schmies, Alexander Patzer, Sarah Kruppe, Prof. Dr. Mitsuhiko Miyazaki, Prof. Dr. Shun-ichi Ishiuchi, Prof. Dr. Masaaki Fujii and Prof. Dr. Otto Dopfer

      Article first published online: 3 DEC 2012 | DOI: 10.1002/cphc.201200790

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      Solvent binding: Site switching from π[RIGHTWARDS ARROW]H in the preferred ligand-binding motif upon ionization is observed for the interaction of 4-aminobenzonitrile (ABN) with nonpolar ligands by a combination of IR spectroscopy and quantum chemical calculations (see picture).

    7. IR Spectroscopy of the 4-Aminobenzonitrile–Ar Cluster in the S0, S1 Neutral and D0 Cationic States (pages 741–745)

      Takashi Nakamura, Prof. Dr. Mitsuhiko Miyazaki, Prof. Dr. Shun-ichi Ishiuchi, Dr. Martin Weiler, Matthias Schmies, Prof. Dr. Otto Dopfer and Prof. Dr. Masaaki Fujii

      Article first published online: 26 NOV 2012 | DOI: 10.1002/cphc.201200821

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      Structural conservation: The IR spectra of 4-aminobenzonitrile–Ar in S0, S1 and the cationic ground state D0 are measured. The π-bound structure, in which Ar is attached to the ring, is conserved in all the electronic states, although the global minimum in D0 exhibits a hydrogen bond of Ar to NH2.

    8. Binary Complexes of Ammonia with Phenylacetylenes: A Combined Experimental and Computational Approach to Explore Multiple Minima on Intermolecular Potentials (pages 746–753)

      Arghya Dey, Dr. Sohidul Islam Mondal and Prof. G. Naresh Patwari

      Article first published online: 20 DEC 2012 | DOI: 10.1002/cphc.201200797

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      Mind the fluorine: Ammonia forms CH⋅⋅⋅N hydrogen-bonded complexes with phenylacetylene and fluoro-phenylacetylenes. Additionally, ammonia also forms other complexes, the relative stability of which can be manipulated by position-dependent substitution of the fluorine atom on the phenyl ring (see picture).

    9. Microwave Spectroscopic and Atoms in Molecules Theoretical Investigations on the Ar⋅⋅⋅Propargyl Alcohol Complex: Ar⋅⋅⋅H[BOND]O, Ar⋅⋅⋅π, and Ar⋅⋅⋅C Interactions (pages 754–763)

      Devendra Mani and Prof. Elangannan Arunan

      Article first published online: 6 JAN 2013 | DOI: 10.1002/cphc.201200760

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      Taking AIM: The experimentally found structure for the Ar⋅⋅⋅propargyl alcohol (gauche) complex (see picture; b.c.p./r.c.p.=bond/ring critical points) shows well-known Ar⋅⋅⋅H[BOND]O and Ar⋅⋅⋅C(π) interactions, as confirmed by atoms in molecules (AIM) theory. A secondary minimum for the complex, with propargyl alcohol in the trans form, also shows Ar⋅⋅⋅H[BOND]O and a novel Ar⋅⋅⋅C interaction.

    10. Helium Nanodroplet Isolation Spectroscopy and ab Initio Calculations of HO3[BOND](O2)n Clusters (pages 764–770)

      Tao Liang, Dr. Paul L. Raston and Prof. Gary E. Douberly

      Article first published online: 9 NOV 2012 | DOI: 10.1002/cphc.201200712

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      One drop at a time: Complexes between dioxygen and the hydrotrioxy radical (hydridotrioxygen: HOOO) are assembled in low-temperature helium nanodroplets. IR laser spectroscopy and ab initio calculations reveal the structures of these radical cluster systems (see picture), which are exit channel complexes in the reaction HO2+O3[RIGHTWARDS ARROW]HO3+O2.

    11. Influence of Group 10 Metals on the Growth and Subsequent Coulomb Explosion of Small Silicon Clusters under Strong Light Pulses (pages 771–776)

      Dr. Matt W. Ross and Prof. A. W. Castleman Jr.

      Article first published online: 25 OCT 2012 | DOI: 10.1002/cphc.201200708

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      Caution—metals at work: Growth of silicon clusters is found to be dependent on the metal used for cluster production. Metals with greater work functions produce smaller clusters due to the decreased number of collisions in the cluster source (see picture). Smaller clusters show an increase in ionization enhancement of the Si4+ charge state, in contrast to the usual cluster-size trend for ionization enhancement.

    12. Matrix-Isolated Hydrogen-Bonded and Van der Waals Complexes of Hydrogen Peroxide with OCS and CS2 (pages 777–787)

      Katarzyna Grzechnik, Dr. Krzysztof Mierzwicki and Dr. Zofia Mielke

      Article first published online: 7 NOV 2012 | DOI: 10.1002/cphc.201200696

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      The weak H2O2 complexes with OCS and CS2 are sensitive to the environment. In solid argon at least two types of the complexes are formed of the four possible OCS and five CS2 ones. The solid nitrogen environment triggers the formation of the other structures with OCS or CS2 molecule perpendicular to the O[BOND]O bond of H2O2.

    13. Effect of NaCl on ESPT-Mediated FRET in a CTAC Micelle: A Femtosecond and FCS Study (pages 788–796)

      Amit Kumar Mandal, Shirsendu Ghosh, Atanu Kumar Das, Tridib Mondal and Kankan Bhattacharyya

      Article first published online: 9 NOV 2012 | DOI: 10.1002/cphc.201200669

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      Favorable overlap: Femtosecond upconversion single-molecule fluorescence resonance energy transfer (sm-FRET) and fluorescence correlation spectroscopy (FCS) are applied to study the competition between excited-state proton transfer (ESPT) and FRET [to rhodamine 6G (R6G)] of 8-hydroxypyranine-1,3,6-trisulfonate (HPTS) in cetyltrimethylammonium chloride (CTAC) micelles (see picture).

    14. Ethyl Acetate: X-ray, Solvent and Computed Structures (pages 799–804)

      Dr. A. Daniel Boese, Dr. Michael Kirchner, Prof. Dr. Gustavo A. Echeverria and Prof. Dr. Roland Boese

      Article first published online: 25 OCT 2012 | DOI: 10.1002/cphc.201200724

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      Harder than you′d think: Ethyl acetate was crystallized in situ and the crystal structure was determined (see picture). These results are compared to ab initio calculations on both the solid-state and the molecular levels. The syn-periplanar conformation as found in the crystal is established as the minimum. Several DFT-D2 methods differ significantly from experiment.

    15. Interactions of Aromatic Radicals with Water (pages 805–811)

      Dr. Rachel Crespo-Otero, Kenny Bravo-Rodriguez, Saonli Roy, Dr. Tobias Benighaus, Prof. Dr. Walter Thiel, Prof. Dr. Wolfram Sander and Dr. Elsa Sánchez-García

      Article first published online: 18 JAN 2013 | DOI: 10.1002/cphc.201200840

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      Complex radical interactions: The complexes of aromatic radicals and water are investigated using computational methods (see picture) and (for the benzyl radical–water complex) by matrix isolation experiments.

    16. Kinetically Controlled Formation of Formamide Trimer from First Principles (pages 812–816)

      Dr. Bartłomiej M. Szyja, Anna Antoniou and Prof. Dr. Nikos L. Doltsinis

      Article first published online: 15 OCT 2012 | DOI: 10.1002/cphc.201200700

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      Getting together: The formation of formamide trimers is simulated using Car–Parrinello molecular dynamics. A variety of different initial setups are compared to study the effects of spatial arrangement, concentration, and temperature on the trimer product distribution. The picture shows snapshots from a run at 100 K.

    17. Revealing the Subtle Interplay of Thermal and Quantum Fluctuation Effects on Contact Ion Pairing in Microsolvated HCl (pages 817–826)

      Dr. Łukasz Walewski, Dr. Harald Forbert and Prof. Dr. Dominik Marx

      Article first published online: 19 NOV 2012 | DOI: 10.1002/cphc.201200695

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      A centered hydrogen bond (HB) H2O⋅⋅⋅H+⋅⋅⋅Cl (see picture) resulting from the interplay of thermal and quantum fluctuations is found in HCl(H2O)4 at 100 K, where decreasing thermal excitations facilitate recovery of the full HB network and push H+ away from Cl, while increasing quantum mechanical fluctuations destabilize the HBs and pull the proton back towards the undissociated limit.

    18. Photochemistry of N-Methylformamide: Matrix Isolation and Nonadiabatic Dynamics (pages 827–836)

      Dr. Rachel Crespo-Otero, Dr. Artur Mardyukov, Dr. Elsa Sanchez-Garcia, Dr. Mario Barbatti and Prof.Dr. Wolfram Sander

      Article first published online: 2 OCT 2012 | DOI: 10.1002/cphc.201200573

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      Finding Neo: Irradiation of trans N-methylformamide in an argon matrix produces the CH3NH2⋅⋅⋅CO complex and the cis isomer as major products (see picture). The mechanism is explained by using nonadiabatic dynamics.

    19. Towards a Spectroscopic and Theoretical Identification of the Isolated Building Blocks of the Benzene–Acetylene Cocrystal (pages 837–846)

      Markus Böning, Benjamin Stuhlmann, Gernot Engler, Dr. Matthias Busker, Dr. Thomas Häber, Dr. Adem Tekin, Prof. Dr. Georg Jansen and Prof. Dr. Karl Kleinermanns

      Article first published online: 26 NOV 2012 | DOI: 10.1002/cphc.201200701

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      From seed to cocrystal: Structural assignment of larger benzene–acetylene clusters is achieved by comparison of isomer- and mass-selective UV and IR–UV double resonance spectra with quantum chemical calculations. Structures and relative energies obtained with SCS-MP2 agree well with DFT-SAPT-based model potential results. A stepwise aggregation of the clusters is predicted and a possible cluster formation pathway (see picture) is discussed.

    20. Influence of Deuteration and Fluorination on the Supramolecular Architecture of Pyridine N-Oxide Crystals (pages 847–856)

      Prof. Dr. Oleg V. Shishkin, Dr. Svitlana V. Shishkina, Prof. Dr. Andrey V. Maleev, Roman I. Zubatyuk, Dr. Vera Vasylyeva and Dr. Klaus Merz

      Article first published online: 9 OCT 2012 | DOI: 10.1002/cphc.201200581

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      Weak but strong: The weak directing substituents deuterium and fluorine lead to significant changes in the crystal organization of the isotropic packing of pyridine-N-oxide molecules.

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