ChemPhysChem

Cover image for Vol. 14 Issue 5

April 2, 2013

Volume 14, Issue 5

Pages 861–1079

  1. Cover Pictures

    1. Top of page
    2. Cover Pictures
    3. Graphical Abstract
    4. Corrigendum
    5. Editors' Selection
    6. News
    7. Highlight
    8. Concept
    9. Communications
    10. Articles
    1. You have free access to this content
      Cover Picture: Visible-Light-Active Elemental Photocatalysts (ChemPhysChem 5/2013) (page 861)

      Prof. Gang Liu, Ping Niu and Prof. Hui-Ming Cheng

      Article first published online: 21 MAR 2013 | DOI: 10.1002/cphc.201390021

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      The search for visible-light-responsive photocatalysts has been an intensifying endeavor worldwide due to their application in solar energy conversion. Although they are not yet widely investigated as conventional compound photocatalysts, elemental semiconductors have emerged as a new and attractive class of visible-light photocatalysts. They may open up new opportunities in developing highly active and efficient photocatalysts, as reviewed on p. 885 ff. by H.-M. Cheng et al.

    2. You have free access to this content
      Inside Cover: The Intermolecular S[BOND]H⋅⋅⋅Y (Y=S,O) Hydrogen Bond in the H2S Dimer and the H2S–MeOH Complex (ChemPhysChem 5/2013) (page 862)

      Aditi Bhattacherjee, Dr. Yoshiyuki Matsuda, Prof. Asuka Fujii and Prof. Sanjay Wategaonkar

      Article first published online: 21 MAR 2013 | DOI: 10.1002/cphc.201390022

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      Vacuum ultraviolet (VUV) single-photon ionization coupled with IR spectroscopy serves as a universal probe for investigating jet-cooled molecules and clusters. On p. 905 ff., Y. Matsuda, S. Wategaonkar et al. use VUV ionization-detected-IR predissociation spectroscopy to determine the structure of the hydrogen-bonded H2S homodimer and H2S–MeOH heterodimer in the gas phase.

  2. Graphical Abstract

    1. Top of page
    2. Cover Pictures
    3. Graphical Abstract
    4. Corrigendum
    5. Editors' Selection
    6. News
    7. Highlight
    8. Concept
    9. Communications
    10. Articles
    1. Graphical Abstract: ChemPhysChem 5/2013 (pages 863–871)

      Article first published online: 21 MAR 2013 | DOI: 10.1002/cphc.201390023

  3. Corrigendum

    1. Top of page
    2. Cover Pictures
    3. Graphical Abstract
    4. Corrigendum
    5. Editors' Selection
    6. News
    7. Highlight
    8. Concept
    9. Communications
    10. Articles
    1. You have free access to this content
  4. Editors' Selection

    1. Top of page
    2. Cover Pictures
    3. Graphical Abstract
    4. Corrigendum
    5. Editors' Selection
    6. News
    7. Highlight
    8. Concept
    9. Communications
    10. Articles
    1. Editors' Selection: ChemPhysChem 5/2013 (page 872)

      Article first published online: 21 MAR 2013 | DOI: 10.1002/cphc.201390024

  5. News

    1. Top of page
    2. Cover Pictures
    3. Graphical Abstract
    4. Corrigendum
    5. Editors' Selection
    6. News
    7. Highlight
    8. Concept
    9. Communications
    10. Articles
    1. New Methods (page 880)

      Article first published online: 21 MAR 2013 | DOI: 10.1002/cphc.201300238

  6. Highlight

    1. Top of page
    2. Cover Pictures
    3. Graphical Abstract
    4. Corrigendum
    5. Editors' Selection
    6. News
    7. Highlight
    8. Concept
    9. Communications
    10. Articles
    1. In Search of Lost Platinum (pages 881–883)

      Prof. Dr. Wolfgang Schmickler

      Article first published online: 30 JAN 2013 | DOI: 10.1002/cphc.201300017

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      Tracing small losses: A combination of an electrochemical flow cell and an inductively coupled plasma mass spectrometer is highly suited to detect trace substances in an electrolyte. In particular it can be used to investigate the long-term stability of electrocatalysts.

  7. Concept

    1. Top of page
    2. Cover Pictures
    3. Graphical Abstract
    4. Corrigendum
    5. Editors' Selection
    6. News
    7. Highlight
    8. Concept
    9. Communications
    10. Articles
    1. Visible-Light-Active Elemental Photocatalysts (pages 885–892)

      Prof. Gang Liu, Ping Niu and Prof. Hui-Ming Cheng

      Article first published online: 18 FEB 2013 | DOI: 10.1002/cphc.201201075

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      Elemental photocatalysts are emerging as a new class of visible-light-responsive catalytic materials for applications in pollutant degradation and water splitting.

  8. Communications

    1. Top of page
    2. Cover Pictures
    3. Graphical Abstract
    4. Corrigendum
    5. Editors' Selection
    6. News
    7. Highlight
    8. Concept
    9. Communications
    10. Articles
    1. Unveiling the Sweet Conformations of D-Fructopyranose (pages 893–895)

      Celina Bermúdez, Dr. Isabel Peña, Dr. Carlos Cabezas, Dr. Adam M. Daly and Prof. Dr. José L. Alonso

      Article first published online: 10 FEB 2013 | DOI: 10.1002/cphc.201300057

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      Two conformers of D-fructopyranose are characterized using laser ablation and broadband Fourier-transform microwave spectroscopy. Both species are stabilized by complicated intramolecular hydrogen-bonding networks. Structural motifs related to the sweetness of D-fructopyranose are revealed for the most stable conformer.

    2. Moving on from F+H2: The More Challenging Reaction between Atomic Fluorine and Methylamine (pages 896–899)

      Prof. Hao Feng, Prof. Weiguo Sun, Dr. Yaoming Xie and Prof. Henry F. Schaefer III

      Article first published online: 10 FEB 2013 | DOI: 10.1002/cphc.201201058

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      High-level theoretical methods are applied to the of F+CH3NH2 reaction. Two reaction paths lead to two products via two transition states. Both transition states lie energetically below the reactants, suggesting an inverse temperature dependence of the rate constants.

    3. Tailored Molecular Design for Supramolecular Network Engineering on a Silicon Surface (pages 900–904)

      Dr. Younes Makoudi, Dr. Bulent Baris, Judicael Jeannoutot, Prof. Dr. Frank Palmino, Dr. Bruno Grandidier and Dr. Frederic Cherioux

      Article first published online: 18 FEB 2013 | DOI: 10.1002/cphc.201200822

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      An open-and-shut case: By using tailored molecules, the formation of open or close-packed supramolecular network can be achieved on a silicon-based surface. The role of molecule–molecule interactions and molecule–substrate interactions to control the geometry of organic network on semi-conductor surface is investigated.

  9. Articles

    1. Top of page
    2. Cover Pictures
    3. Graphical Abstract
    4. Corrigendum
    5. Editors' Selection
    6. News
    7. Highlight
    8. Concept
    9. Communications
    10. Articles
    1. The Intermolecular S[BOND]H⋅⋅⋅Y (Y=S,O) Hydrogen Bond in the H2S Dimer and the H2S–MeOH Complex (pages 905–914)

      Aditi Bhattacherjee, Dr. Yoshiyuki Matsuda, Prof. Asuka Fujii and Prof. Sanjay Wategaonkar

      Article first published online: 12 FEB 2013 | DOI: 10.1002/cphc.201201012

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      S[BOND]H⋅⋅⋅O over O[BOND]H⋅⋅⋅S: The SH⋅⋅⋅Y (Y=S,O) hydrogen bond in the H2S dimer and the H2S–methanol binary complex are identified by using VUV ionization-detected IR predissociation spectroscopy (see picture). The SH⋅⋅⋅O interaction is preferred to the OH⋅⋅⋅S interaction in the latter complex.

    2. UV/Vis Spectra of Subporphyrazines and Subphthalocyanines with Aluminum and Gallium: A Time-Dependent DFT Study (pages 915–922)

      Dr. M. Merced Montero-Campillo, Prof. Al Mokhtar Lamsabhi, Prof. Otilia Mó and Prof. Manuel Yáñez

      Article first published online: 21 FEB 2013 | DOI: 10.1002/cphc.201201028

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      A change of heart: The UV/Vis spectra of subphthalocyanines show red-shifted bands if boron is replaced by Al or Ga as central atom, independently of the nature of the substituents. Conversely, for subporphyrazines (SubPz) the observed changes depend on the substituent (see picture).

    3. Comparison of Cu-ZSM-5 Zeolites and Cu-MOF-505 Metal-Organic Frameworks as Heterogeneous Catalysts for the Mukaiyama Aldol Reaction: A DFT Mechanistic Study (pages 923–928)

      Sudarat Yadnum, Saowapak Choomwattana, Dr. Pipat Khongpracha, Dr. Jakkapan Sirijaraensre and Prof. Dr. Jumras Limtrakul

      Article first published online: 21 FEB 2013 | DOI: 10.1002/cphc.201200997

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      Frame your work! Density functional theory and the ONIOM approach are used to compare the catalytic efficiencies observed for a metal-organic framework (MOF-505) and a zeolite (Cu-ZSM-5) in the Mukaiyama aldol reaction of formaldehyde and silyl enol ether. It is found that the coordination number of Cu in both systems dictates the ability to catalyze this reaction to a major extent.

    4. Native Biomolecules in the Gas Phase? The Case of Green Fluorescent Protein (pages 929–935)

      Vladimir Frankevich, Konstantin Barylyuk, Konstantin Chingin, Robert Nieckarz and Prof. Dr. Renato Zenobi

      Article first published online: 21 FEB 2013 | DOI: 10.1002/cphc.201200959

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      The natural function of a gas-phase biomolecule, green fluorescent protein (GFP), is probed directly in high vacuum by Fourier-transform ion cyclotron resonance mass spectrometry combined with laser-induced fluorescence. Although other methods suggest that proteins retain a compact conformation in the gas phase, the lack of fluorescence from GFP ions indicates that a small but significant conformational change eliminates the native structure and function of this protein.

    5. Competitive Bond Rupture in the Photodissociation of Bromoacetyl Chloride and 2- and 3-Bromopropionyl Chloride: Adiabatic versus Diabatic Dissociation (pages 936–945)

      Ming-Yi Hsu, Dr. Po-Yu Tsai, Zheng-Rong Wei, Meng-Hsuan Chao, Prof. Bing Zhang, Prof. Toshio Kasai and Prof. King-Chuen Lin

      Article first published online: 10 FEB 2013 | DOI: 10.1002/cphc.201200957

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      Busted open: Insight into the mechanisms causing C[BOND]Cl and C[BOND]Br bond fission of bromoacetyl chloride and 2- and 3-bromopropionyl chloride by following the 1[n(O)[RIGHTWARDS ARROW]π*(C[DOUBLE BOND]O)] transition is obtained. The figure shows the center-of-mass translational energy distributions of ground-state Br formation through a diabatic pathway for the dissociation of 2-bromopropionyl chloride.

    6. A Simple Method for Fabricating Patterned Curvilinear Microstructures in Poly(dimethylsiloxane) by Selective Wetting (pages 946–951)

      Xi Ke and Prof. Jilin Tang

      Article first published online: 21 FEB 2013 | DOI: 10.1002/cphc.201200954

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      Pattern transformation: A simple and inexpensive approach to the fabrication of new-generation poly(dimethylsiloxane) (PDMS) stamps with curvilinear relief microstructures is presented. The obtained stamps can be successfully applied in soft lithography.

    7. On the Hopping Efficiency of Nanoparticles in the Electron Transfer across Self-Assembled Monolayers (pages 952–957)

      Dr. Feng Liu, Kamran Khan, Jing-Hong Liang, Prof. Jia-Wei Yan, Prof. De-Yin Wu, Prof. Bing-Wei Mao, Dr. Palle Skovhus Jensen, Prof. Jingdong Zhang and Prof. Jens Ulstrup

      Article first published online: 7 FEB 2013 | DOI: 10.1002/cphc.201200901

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      Redox reactions of solvated molecular species at gold electrode surfaces modified by electrochemically inactive self-assembled molecular monolayers (SAMs) are found to be activated by introducing Au nanoparticles (NPs) covalently bound to the SAM to form a reactive Au–alkanedithiol–NP–molecule hybrid entity.

    8. Experimental and Theoretical Study of the n-Doped Successive Polyanions of Oligocruciform Molecular Wires: Up to Five Units of Charge (pages 958–969)

      Dr. Abdelaziz Al Ouahabi, Dr. Paul Baxter, Dr. Claude Mathis, Maxime Bernard, Dr. Bertrand Vileno, Dr. Jean-Paul Gisselbrecht, Prof. Philippe Turek, Dr. Jean-Marie Mouesca and Dr. Sylvie Choua

      Article first published online: 10 FEB 2013 | DOI: 10.1002/cphc.201200848

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      Causing a hindrance: The electronic structure of polyanions of sterically encumbered triisopropylsilyl-substituted linear (see picture) and cyclic oligo(phenyleneethynylene) derivatives is investigated through optical and electron paramagnetic resonance spectroscopy supported by DFT calculations.

    9. Photophysics of Push–Pull Distyrylfurans, Thiophenes and Pyridines by Fast and Ultrafast Techniques (pages 970–981)

      Dr. Benedetta Carlotti, Dr. Ilijana Kikaš, Prof. Irena Škorić, Prof. Anna Spalletti and Prof. Fausto Elisei

      Article first published online: 5 FEB 2013 | DOI: 10.1002/cphc.201200762

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      Polar factions: The rate constant of the main decay processes (fluorescence, singlet–triplet intersystem crossing, isomerization, and internal conversion) are strongly affected by the nature and selective position of the lowest excited singlet states. The heteroaromatic central ring enhances the intramolecular charge-transfer process that is operative even in a nonpolar solvent (see picture).

    10. Spiroconjugated Intramolecular Charge-Transfer Emission in Non-Typical Spiroconjugated Molecules: The Effect of Molecular Structure upon the Excited-State Configuration (pages 982–989)

      Dr. Linna Zhu, Dr. Cheng Zhong, Cui Liu, Zhongyin Liu, Prof. Dr. Jingui Qin and Prof. Dr. Chuluo Yang

      Article first published online: 21 FEB 2013 | DOI: 10.1002/cphc.201201095

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      The relationship between molecular structure and spiroconjugation intramolecular charge-transfer emission is investigated. It is demonstrated that the latter is closely related to both the electron-donating N atoms on the pendant groups and the rigid connection between the central fluorene and the N atoms. In contrast, the amount of pendant groups and the nature of the side chromophores have little effect on the emission.

    11. Accurate pKa Calculation of the Conjugate Acids of Alkanolamines, Alkaloids and Nucleotide Bases by Quantum Chemical Methods (pages 990–995)

      Satesh Gangarapu, Dr. Antonius T. M. Marcelis and Prof. Han Zuilhof

      Article first published online: 21 FEB 2013 | DOI: 10.1002/cphc.201201085

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      Chemical calculations: The pKa of the conjugate acids of alkanolamines, neurotransmitters, alkaloid drugs and nucleotide bases are calculated by means of density functional and ab initio methods.

    12. Effect of Hydrogen on O2 Adsorption and Dissociation on a TiO2 Anatase (001) Surface (pages 996–1002)

      Liangliang Liu, Prof. Zhu Wang, Prof. Chunxu Pan, Prof. Wei Xiao and Prof. Kyeongjae Cho 

      Article first published online: 4 MAR 2013 | DOI: 10.1002/cphc.201201048

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      A single H adatom on an anatase (001) surface can lower dramatically the dissociation barrier of the O2 molecule (see picture; O2 blue, H green). With two H adatoms, O2 is also strongly adsorbed with O[DOUBLE BOND]O bond cleavage, but the system energy increases after dissociation.

    13. Self-Assembly of Anionic Porphyrins and Alkaline or Alkaline Earth Metal Ions Mediated by Cucurbit[7,8]uril (pages 1003–1008)

      Wanhua Lei, Dr. Guoyu Jiang, Dr. Qianxiong Zhou, Dr. Yuanjun Hou, Prof. Baowen Zhang, Prof. Xuexin Cheng and Prof. Xuesong Wang

      Article first published online: 11 FEB 2013 | DOI: 10.1002/cphc.201201025

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      Coordination polymer nanoparticles of anionic porphyrins and alkaline or alkaline earth metal cations are constructed in aqueous solution in the presence of cucurbit[7,8]uril, providing a new strategy for the development of functional nanoparticles with potential applications in biology and medicine.

    14. POM-Catalyzed In Situ Ligand Synthesis for the Construction of Metal Complexes and Their Use in the Formation of Coordination Polymers (pages 1009–1015)

      Chandan Dey and Dr. Rahul Banerjee

      Article first published online: 1 FEB 2013 | DOI: 10.1002/cphc.201201019

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      In the POM of your hand: Neocuproine is oxidized in situ by using MoO3/Na2MoO4 as a catalyst in the presence of a Cu2+ salt. Upon reaction of the CuII–neocuproine(oxidized) complex with 1,3,5-benzenetricarboxylic acid, two different coordination polymers are produced.

    15. You have full text access to this OnlineOpen article
      Synthesis, Spectroscopy, and Computational Analysis of Photoluminescent Bis(aminophenyl)-Substituted Thiophene Derivatives (pages 1016–1024)

      Daniel Lumpi, Dr. Ernst Horkel, Dr. Felix Plasser, Prof. Dr. Hans Lischka and Prof. Dr. Johannes Fröhlich

      Article first published online: 26 FEB 2013 | DOI: 10.1002/cphc.201201006

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      A series of thiophene derivatives is analyzed with regard to their luminescent properties. Calculations at the TDDFT level and a semiclassical approach for vibrational broadening are applied to predict the emission spectra. The use of the M06-2X functional and inclusion of solvent effects with the state-specific formulation of the polarizable continuum model solvent model gives results that are in good agreement with the experimental data.

    16. Ranking Solvent Interactions and Dielectric Constants with [Pt(mesBIAN)(tda)]: A Cautionary Tale for Polarity Determinations in Ionic Liquids (pages 1025–1030)

      Prof. Gary A. Baker, Aaron A. Rachford, Prof. Felix N. Castellano and Prof. Sheila N. Baker

      Article first published online: 21 FEB 2013 | DOI: 10.1002/cphc.201200981

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      Not so easy: The solvatochromic properties of [Pt(mesBIAN)(tda)] are studied in traditional molecular solvents and ionic liquids and compared along established empirical solvent parameter scales. The charge-transfer absorption band of [Pt(mesBIAN)(tda)] is determined to be primarily dependent upon solvent acidity and dipolarity. Ionic liquids, however, do not obey the same well-behaved trend as molecular solvents (see picture).

    17. Interactions of Amino Acids with Oxidized Guanine in the Gas Phase Associated with the Protection of Damaged DNA (pages 1031–1042)

      Jing Zhao, Hongfang Yang, Meng Zhang and Prof. Dr. Yuxiang Bu

      Article first published online: 20 FEB 2013 | DOI: 10.1002/cphc.201200979

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      Trapped or moved on? Interactions of amino acid side-chain groups with the oxidized guanine cation radical are expressed as three-electron bonding, proton-coupled electron transfer, energy-storage bonding, to name but a few, and thus change the stability of the oxidized guanine. This work may provide valuable information for the protection of DNA from oxidation- or radiation-induced damage in biological systems.

    18. Electrochemical Modification of Gold Electrodes with Azobenzene Derivatives by Diazonium Reduction (pages 1043–1054)

      Elo Kibena, Dr. Margus Marandi, Dr. Uno Mäeorg, Luna B. Venarusso, Dr. Gilberto Maia, Dr. Leonard Matisen, Dr. Aarne Kasikov, Prof. Väino Sammelselg and Dr. Kaido Tammeveski

      Article first published online: 18 FEB 2013 | DOI: 10.1002/cphc.201200934

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      Attached to gold: Au electrodes are electrografted with azobenzene (AB), Fast Garnet GBC (GBC), and Fast Black K (FBK) diazonium compounds (see picture) to compare the surface grafting and electrochemical behavior of aryl-modified Au electrodes. Multilayer formation is confirmed by a range of techniques. The strongest blocking effect is observed for the AB-modified Au electrodes.

    19. Revealing the Nano-Level Molecular Packing in Chitosan–NiO Nanocomposite by Using Positron Annihilation Spectroscopy and Small-Angle X-ray Scattering (pages 1055–1062)

      Dr. Sandeep K. Sharma, Jitendra Bahadur, Dr. Pushkar N. Patil, Priya Maheshwari, Dr. Saurabh Mukherjee, Dr. Kathi Sudarshan, Dr. Subhasish Mazumder and Dr. Pradeep K. Pujari

      Article first published online: 18 FEB 2013 | DOI: 10.1002/cphc.201200902

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      Principles of packing: Positron annihilation lifetime spectroscopy and the coincidence Doppler broadening (CDB) technique are used to quantify the free volume and molecular packing in chitosan–NiO nanocomposites (CNCs) containing 0.2–5 wt % NiO. CDB reveals the longitudinal component of the positron–electron momentum (PL, see picture). The changes in nanohole size, density, and size distribution as a function of NiO loading are measured.

    20. Coarse Grained Molecular Dynamics Simulation of Nanoconfined Water (pages 1063–1070)

      Prof. Hossein Eslami, Bahram Jaafari and Dr. Nargess Mehdipour

      Article first published online: 26 FEB 2013 | DOI: 10.1002/cphc.201200873

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      Bead up: A coarse-grained (CG) model for the simulation of nanoconfined water between graphene surfaces is developed (see picture). The constructed CG potentials are shown to be pore-size transferable, capable of predicting structural properties of confined water over a wide range of pore sizes. The model predicts the layering of water in contact with the surfaces and the solvation force is in complete agreement with the mixed-grained model.

    21. Interstate Crossing-Induced Chemiexcitation as the Reason for the Chemiluminescence of Dioxetanones (pages 1071–1079)

      Dr. Luís Pinto da Silva and Prof. Dr. Joaquim C. G. Esteves da Silva

      Article first published online: 5 FEB 2013 | DOI: 10.1002/cphc.201200872

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      Glowing debate: The thermal decomposition of dimethyl-1,2-dioxetanone is computationally studied and a mechanism for its chemiluminescence is proposed. The interstate crossing-induced chemiexcitation mechanism is also proposed to rationalize a number of experimental results regarding dioxetanones (see picture).

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