{"id":701,"date":"2009-09-07T11:42:39","date_gmt":"2009-09-07T10:42:39","guid":{"rendered":"http:\/\/www.ch.ic.ac.uk\/rzepa\/blog\/?p=701"},"modified":"2023-09-17T07:14:28","modified_gmt":"2023-09-17T06:14:28","slug":"hyperactivating-the-chemistry-journal","status":"publish","type":"post","link":"https:\/\/www.ch.ic.ac.uk\/rzepa\/blog\/?p=701","title":{"rendered":"(Hyper)activating the chemistry journal."},"content":{"rendered":"
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The science journal is generally acknowledged as first appearing around 1665 with the Philosophical Transactions<\/a> of the Royal Society in London and (simultaneously) the French Academy of Sciences in Paris. By the turn of the millennium, around 10,000 science and medical journals were estimated to exist. By then, the Web had been around for a decade, and most journals had responded to this new medium by re-inventing themselves for it. For most part, they adopted a format which emulated paper (Acrobat), with a few embellishments (such as making the text fully searchable) and then used the Web to deliver this new reformulation of the journal. Otherwise, Robert Hooke would have easily recognized the medium he helped found in the 17th century.<\/p>\n

In 1994, a small group of us thought that one could, and indeed should go further than emulated paper. We argued [1]<\/a><\/span> that journals should be activated<\/strong> by delivering not merely the logic of a scientific argument, but also the data on which it might have been based. Of course, we encountered the usual problem; doing this might cost publishers more in production resources, and in the absence of a market prepared to pay the extra, the business model did not make sense (to the publishers). Well, 15 years later, and most publishers are indeed now thinking about how their journals can be enhanced. A number of interesting projects (the RSC’s Project Prospect<\/a> is one which strives to bring science alive<\/em>) have emerged. Another is the topic of this blog; the activation of the journal with molecular coordinates and data using the Jmol applet.<\/p>\n

Initially (~2005), this project met with resistance from publishers, and the issue really amounted to what the definitive version of a scientific article should be. Should that definitive version be printable? That model, after all had served the community well for more than 300 years! And journals from the very beginning are still as readable now as when first published. In other words, print lasts! But print is pretty limiting after all. For a start, it is limited to 2D static representations. Molecules, by and large, do their magic in a dynamic three dimensions (4D in an Einsteinian sense). But print is also expensive; not merely to produce, but to transport paper around the world.<\/p>\n

From the turn of the millennium, a number of publishers, amongst them the American Chemical Society, started to evolve the scientific article such that the pre-eminent version would now be considered to be the HTML form (perhaps as a prelude to phasing out print entirely? See an interesting commentary by a journal editor<\/a>) and perhaps a digital Acrobat form which would be deemed to loose some of its functionality once printed (again see here <\/a>for how Acrobat can be used to enhance things). Again however, a chicken-and-egg scenario resulted. To enhance the articles with extra functionality (such as data), they would need to find authors prepared to put the extra work into preparing the material. In fact, most authors already do that, but they call it supporting information<\/em>. This is often highly data rich, covering materials such as spectra, coordinates and other information nowadays provided to researchers for analysis. Unfortunately, what has been missing is the education of authors to provide this information in a proper digital form which can be easily re-used by others, and on a Web page, converted automatically to nice interactive models. Most spectra which form part of the supporting information are in fact still scanned versions of printed spectra!<\/p>\n

Enter computational chemists. Nowadays, they live in a world that truly does not need printing! Almost all of their data is already suitably digital. So perhaps it is no surprise to find that when enhanced journal articles started appearing around 2005, many were produced by this group of chemists. By now perhaps you are wondering what such an article might look like. Well, the remainder of this blog will be devoted to listing some examples. You will also notice that they come exclusively from our own publications. Perhaps someone will find the time to collect a far more representative set to better illustrate the diversity of this form, and how it is evolving. Meanwhile, you might wish to take a look at the following.<\/p>\n

Part 1: The early days: 1994 onwards<\/strong><\/p>\n

These examples all relied on a browser plugin called Chime, which is no longer with us! Hence the pages designed to invoke it no longer display properly. But the data associated with the articles is still there!<\/p>\n

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  1. An early 1994 example of (hyper)activating a journal article can be seen here<\/a> as the preliminary communication and<\/li>\n
  2. in 1995 here<\/a> as the final full article. I am told that this was the article that actually inspired the developers of Chime to enhance (Netscape) with a chemical plugin.<\/li>\n
  3. This one from 1998<\/a> illustrates how articles can decay in functionality when Chime is no longer available.<\/li>\n
  4. An ab initio and MNDO-d SCF-MO Computational Study of Stereoelectronic Control in Extrusion Reactions of R2<\/sub>I-F Iodine (III) Intermediates, M. A. Carroll, S. Martin-Santamaria, V. W. Pike, H. S. Rzepa and D. A. Widdowson, Perkin Trans. 2<\/em>, 1999, 2707-2714 with the supporting information here<\/a>.<\/li>\n
  5. Huckel and Mobius Aromaticity and Trimerous transition state behaviour in the Pericyclic Reactions of [10], [14], [16] and [18] Annulenes. Sonsoles Mart\u00ean-Santamar\u00eaa, Balasundaram Lavan and H. S. Rzepa, J. Chem. Soc., Perkin Trans 2<\/cite>, 2000, 1415. with the supporting information here<\/a>.<\/li>\n
  6. Peter Murray-Rust, H. S. Rzepa and Michael Wright, “Development of Chemical Markup Language (CML) as a System for Handling Complex Chemical Content”, New J. Chem.<\/em>, 2001, 618-634. DOI: 10.1039\/b008780g<\/a>. This article broke new ground in that the supporting information<\/a> was something of a misnomer. It was expressed entirely in XML, including all the chemistry data, and used XSLT transforms on the fly to regenerate the article. In that sense, it was actually a superset of the published article. It would be fair to say that this article was rather ahead of its time (although it does seem appropriate to publish it in a new journal!).<\/li>\n
  7. M. Jakt, L. Johannissen, H. S. Rzepa, D. A. Widdowson and R. Wilhelm, “A Computational Study of the Mechanism of Palladium Insertion into Alkynyl and Aryl Carbon-Fluorine bonds”, Perkin Trans. 2<\/em>, 2002, 576-581 and supporting information.<\/a><\/li>\n
  8. P. Murray-Rust and H. S. Rzepa, chapter in “Handbook of Chemoinformatics. Part 2. Advanced Topics.”, ed. J. Gasteiger and T. Engel, 2003, Vol 1, was not enhanced per se, but did lay out the principles of how it might\/should be done.<\/li>\n
  9. K. P. Tellmann, M. J. Humphries, H. S. Rzepa and V. C. Gibson, “An experimental and computational study of \u03b2-H transfer between organocobalt complexes and 1-alkenes”, Organometallics<\/em>, 2004, 23<\/strong>, 5503-5513. DOI: 10.1021\/om049581h<\/a> and supporting information<\/a>.<\/li>\n<\/ol>\n

    Part 2: 2005.<\/strong><\/p>\n

    These four examples all now invoke Jmol, which downloads upon request and hence does not rely on the presence of any browser plugin. The four articles were submited with supporting information in the form of HTML. These were associated with the main article, but were not formal part of that article. In that sense, they represent an incarnation of the traditional model, with all the data firmly resident in the supporting information.<\/p>\n

      \n
    1. Gibson, Vernon C.; Marshall, Edward L.; Rzepa, H. S. ” A computational study on the ring-opening polymerization of lactide initiated by \u03b2-diketiminate metal alkoxides: The origin of heterotactic stereocontrol”, J. Am. Chem. Soc.<\/em>, 2005<\/strong>, 127<\/em>, 6048-6051. DOI: 10.1021\/ja043819b<\/a> and supporting information<\/a>.<\/li>\n
    2. H. S. Rzepa, Mobius aromaticity and delocalization”, Chem. Rev.<\/em>, 2005<\/strong>, 105<\/em>, 3697 – 3715. DOI: 10.1021\/cr030092l<\/a> and supporting information<\/a>.<\/li>\n
    3. H. S. Rzepa, “Double-twist M\u0161bius Aromaticity in a 4n+2 Electron Electrocyclic Reaction”, 2005<\/strong>, Chem Comm<\/em>, 5220-5222. DOI: 10.1039\/b510508k<\/a> The supporting information is also available directly<\/a>.<\/li>\n
    4. H. S. Rzepa, “A Double-twist Mobius-aromatic conformation of [14]annulene”, Org. Lett.<\/em>, 2005<\/strong>, 7<\/em>, 637 – 4639. DOI: 10.1021\/ol0518333<\/a> and supporting information<\/a>.<\/li>\n<\/ol>\n

      Part 3: 2006 onwards<\/strong><\/p>\n

      The supporting information has now been assimilated into the main body of the article proper, and within these confines contribute components such as enhanced figures or tables (i.e. enhanced with data<\/strong>)<\/p>\n

        \n
      1. A. P. Dove, V. C. Gibson, E. L. Marshall, H. S. Rzepa, A. J. P. White and D. J. Williams, “Synthetic, Structural, Mechanistic and Computational Studies on Single-Site \u03b2-Diketiminate Tin(II) Initiators for the Polymerization of rac<\/em>-Lactide”, J. Am. Chem. Soc.<\/em>, 2006<\/strong>,128<\/em>, 9834-9843. DOI: 10.1021\/ja061400a<\/a> The enhancement can be seen in Figure 11<\/a>.<\/li>\n
      2. O. Casher and H. S. Rzepa, “SemanticEye: A Semantic Web Application to Rationalise and Enhance Chemical Electronic Publishing”, J. Chem. Inf. Mod.<\/em>, 2006<\/strong>, 46<\/em>, 2396-2411. DOI: 10.1021\/ci060139e<\/a><\/li>\n
      3. H S. Rzepa\u00a0and M. E. Cass, “A Computational Study of the Nondissociative Mechanisms that Interchange Apical and Equatorial Atoms in Square Pyramidal Molecules”, Inorg. Chem<\/em>.,\u00a02006<\/strong>,\u00a045<\/em>, 3958\u20133963. DOI 10.1021\/ic0519988<\/a>. Interactive table at 10.1021\/ic0519988\/ic0519988.html<\/a><\/li>\n
      4. M. E. Cass and H. S. Rzepa, “In Search of The Bailar Twist and Ray-Dutt mechanisms that racemize chiral tris-chelates: A computational study of Sc(III), V(III), Co(III), Zn(II) and Ga(III) complexes of a ligand analog of acetylacetonate”, Inorg. Chem.<\/em>, 2007<\/strong>, 49<\/em>, 8024-8031. DOI: 10.1021\/ic062473y<\/a> The enhancement can be seen in Figure 2<\/a><\/li>\n
      5. H. S. Rzepa, “Lemniscular Hexaphyrins as examples of aromatic and antiaromatic Double-Twist M\u00f6bius Molecules”, Org. Lett.<\/em>, 2008<\/strong>, 10<\/em>, 949-952.DOI:10.1021\/ol703129z<\/a> The enhancement can be seen in Web Table 1<\/a>.<\/li>\n
      6. D. C. Braddock and H. S. Rzepa, “Structural Reassignment of Obtusallenes V, VI and VII by GIAO-based Density functional prediction”, J. Nat. Prod.,<\/em> 2008<\/strong>, DOI: 10.1021\/np0705918<\/a> and WEO1<\/a>.<\/li>\n
      7. S. M. Rappaport and H S. Rzepa, “Intrinsically Chiral Aromaticity. Rules Incorporating Linking Number, Twist, and Writhe for Higher-Twist M\u00f6bius Annulenes”, J. Am. Chem. Soc.,<\/em> 2008<\/strong>, 130,<\/em>, 7613-7619. DOI: 10.1021\/ja710438j<\/a> and WEO1<\/a> to 4<\/a><\/li>\n
      8. C. S. M. Allan and H. S. Rzepa, “AIM and ELF Critical point and NICS Magnetic analyses of M\u00f6bius-type Aromaticity and Homoaromaticity in Lemniscular Annulenes and Hexaphyrins”, J. Org. Chem.<\/em>, 2008<\/strong>, 73<\/em>, 6615-6622. DOI: 10.1021\/jo801022b<\/a> and WEO1<\/a><\/li>\n
      9. C. S. M. Allan and H. S. Rzepa, “Chiral aromaticities. M\u00f6bius Homoaromaticity”, J. Chem. Theory. Comp.,<\/em> 2008<\/strong>, 4<\/em>, 1841-1848. DOI: 10.1021\/ct8001915<\/a> and WEO1<\/a><\/li>\n
      10. C. S. M Allan and H. S. Rzepa, “The structure of Polythiocyanogen: A Computational investigation”, Dalton Trans.<\/em>, 2008<\/strong>, 6925 – 6932. DOI: 10.1039\/b810147g<\/a> and enhanced Table<\/a><\/li>\n
      11. H. S. Rzepa, “Wormholes in Chemical Space connecting Torus Knot and Torus Link \u03c0-electron density topologies”, Phys. Chem. Chem. Phys.<\/em>, 2009<\/strong>, 1340-1345. DOI: 10.1039\/b810301a<\/a> and enhanced Table<\/a>.<\/li>\n
      12. H. S. Rzepa, “The Chiro-optical properties of a Lemniscular Octaphyrin”, Org. Lett.<\/em>, 2009<\/strong>, 11<\/em>, 3088-3091. DOI: 10.1021\/ol901172g<\/a><\/li>\n
      13. C. S. Wannere, H. S. Rzepa, B. C. Rinderspacher, A. Paul, H. F. Schaefer III, P. v. R. Schleyer and C. S. M. Allan, “The geometry and electronic topology of higher-order M\u00f6bius charged Annulenes”, J. Phys. Chem.<\/em>, 2009<\/strong>, DOI: 10.1021\/jp902176a<\/a> and enhanced table<\/a><\/li>\n
      14. H. S. Rzepa, “The distortivity of \u03c0-electrons in conjugated Boron rings.”, Phys. Chem. Chem. Phys.<\/em>, 2009<\/strong>, DOI: 10.1039\/B911817A<\/a> and enhanced table<\/a>.<\/li>\n
      15. H. S. Rzepa, “The importance of being bonded”, Nature Chem.<\/em>, 2009<\/strong>, DOI: 10.1038\/nchem.373<\/a> and the exploratorium<\/a>.<\/li>\n
      16. King Kuok Hii, J.L.Arbour, H.S.Rzepa, A.J.P.White, “Unusual Regiodivergence in Metal-Catalysed Intramolecular Cyclisation of \u03b3-Allenols”, Chem. Commun<\/em>, 2009<\/strong>, DOI: 10.1039\/b913295c<\/a> and enhanced table<\/a>.<\/li>\n
      17. L. F. V. Pinto, P. M. C. Gl\u00f3ria, M. J. S. Gomes, H. S. Rzepa, S. Prabhakar, A. M. Lobo. “A Dramatic Effect of Double Bond Configuration in N-Oxy-3-aza Cope Rearrangements – A simple synthesis of functionalised allenes”, Tet. Lett.<\/em>, 2009<\/strong>, 50<\/em>, 3446-3449. DOI: 10.1016\/j.tetlet.2009.02.228<\/a> and interactive table<\/a>.<\/li>\n
      18. H. S. Rzepa and C. S. M. Allan, “Racemization of isobornyl chloride via carbocations: a non-classical look at a classic mechanism”, J. Chem. Educ.<\/em>, 2010<\/strong>, DOI: 10.1021\/ed800058c<\/a> and interactive table<\/a>.<\/li>\n
      19. K. Abersfelder, A. J. P. White, H. S. Rzepa, and D. Scheschkewitz “A Tricyclic Aromatic Isomer of Hexasilabenzene”, Science<\/em>, 2010<\/strong>, DOI: 10.1126\/science.1181771<\/a> and interactive table<\/a>.<\/li>\n
      20. A. C. Spivey, L. Laraia, A. R. Bayly, H. S. Rzepa and A. J. P. White “Stereoselective Synthesis of cis- and trans-2,3-Disubstituted Tetrahydrofurans via Oxonium\u2212Prins Cyclization: Access to the Cordigol Ring System”, Org. Lett.<\/em>, 2010<\/strong>, DOI 10.1021\/ol9024259<\/a> and interactive table<\/a>.<\/li>\n
      21. J. Kong, P. v. R. Schleyer and H. S. Rzepa, “Successful Computational Modeling of Iso-bornyl Chloride Ion-Pair Mechanisms”, J. Org. Chem.<\/em>, 2010<\/strong>, DOI: 10.1021\/jo100920e<\/a> and interactive table<\/a>.<\/li>\n
      22. A. Smith, H. S. Rzepa, A. White, D. Billen, K. K. Hii, “Delineating Origins of Stereocontrol in Asymmetric Pd-Catalyzed \u03b1-Hydroxylation of 1,3-Ketoesters”, J. Org. Chem.<\/em>, 2010<\/strong>, 75<\/em>, 3085-3096. DOI: 10.1021\/jo1002906<\/a> and interactive table<\/a>.<\/li>\n
      23. H. S. Rzepa “The rational design of helium bonds”,\u00a0Nature Chem.<\/em>,\u00a02010<\/strong>,\u00a02<\/em>, 390-393. DOI:\u00a010.1038\/NCHEM.596<\/a>\u00a0and web enhanced table<\/a>.<\/li>\n
      24. P. Rivera-Fuentes, J. Lorenzo Alonso-G\u00f3mez, A. G. Petrovic, P. Seiler, F. Santoro, N. Harada, N. Berova, H. S. Rzepa, and F. Diederich, “Enantiomerically Pure Alleno\u2013Acetylenic Macrocycles: Synthesis, Solid-State Structures, Chiroptical Properties, and Electron Localization Function Analysis”, Chem. Eur. J<\/em>., 2010<\/strong>, DOI:\u00a010.1002\/chem.201001087<\/a> and interactive figure<\/a><\/li>\n
      25. H. S. Rzepa, “The Nature of the Carbon-Sulfur bond in the species H-CS-OH”, J. Chem. Theory. Comput.<\/em>, 2010<\/strong>, 49<\/em>, DOI: 10.1021\/ct100470g<\/a> and interactive table<\/a>.<\/li>\n
      26. H. S. Rzepa, “Can 1,3-dimethylcyclobutadiene and carbon dioxide co-exist inside a supramolecular cavity?”, Chem. Commun.<\/em>, 2010<\/strong>, DOI: 10.1039\/C0CC04023A<\/a> and interactive table<\/a><\/li>\n
      27. M. R. Crittall, H. S. Rzepa, and D. R. Carbery, “Design, Synthesis, and Evaluation of a Helicenoidal DMAP Lewis Base Catalyst”, Org. Lett.<\/em>, 2011<\/strong>, DOI: 10.1021\/ol2001705<\/a> and interactive table<\/a><\/li>\n
      28. H. S. Rzepa, “The past, present and future of Scientific discourse”, J. Cheminformatics<\/em>, 2011<\/strong>, 3<\/em>, 46. DOI: 10.1186\/1758-2946-3-46<\/a> and interactive figure 3<\/a>, figure\u00a04<\/a>\u00a0and\u00a0figure 5<\/a>.<\/li>\n
      29. H. S. Rzepa, “A computational evaluation of the evidence for the synthesis of 1,3-dimethylcyclobutadiene in the solid state and aqueous solution”,\u00a0 Chem. Euro. J.<\/i>, 2013, 19, 4932\u20134937. DOI: 10.1002\/chem.201102942<\/a>.<\/li>\n
      30. J. L. Arbour, H. S. Rzepa, L. A. Adrio, E. M. Barreiro, P. G. Pringle and K. K. (Mimi) Hii, “Silver-catalysed enantioselective additions of O-H and N-H to C=C bonds: Non-covalent interactions in stereoselective processes”,\u00a0Chem. Euro. J.<\/em>,\u00a02012<\/strong>, in press, Web table 1<\/a> and Web table 2<\/a>.<\/li>\n
      31. H. S. Rzepa, “Chemical datuments as scientific enablers”,\u00a0J. Chemoinformatics<\/em>, 2013<\/strong>, 10.1186\/1758-2946-5-6<\/a>.<\/li>\n
      32. A. P. Buchard, F. Jutz, F. M. R. Kember, H. S. Rzepa, C. K. Williams, C.K., “Experimental and Computational Investigation of the Mechanism of Carbon Dioxide\/Cyclohexene Oxide Copolymerization Using A Dizinc Catalyst”, in press. Interactivity box<\/a><\/li>\n
      33. D. C. Braddock, D. Roy, D. Lenoir, E. Moore, H. S. Rzepa, J. I-Chia Wu and P. von R. Schleyer, “Verification of Stereospecific Dyotropic Racemisation of Enantiopure d and l-1,2-Dibromo-1,2-diphenylethane in Non-polar Media”, Chem. Comm.<\/i>, 2012<\/b>, just published. DOI: 10.1039\/C2CC33676F<\/a> and interactivity box<\/a>.<\/li>\n
      34. K. Leszczy\u0144ska, K. Abersfelder, M. Majumdar, B. Neumann, H.-G. Stammler, H. S. Rzepa, P. Jutzi and D. Scheschkewitz, “The Cp*Si+<\/sup> Cation as a Stoichiometric Source of Silicon, Chem. Comm.<\/em>, 2012<\/strong>, 48<\/em>, 7820-7822. DOI: 10.1039\/c2cc33911k<\/a>. Cites links to 10042\/to-13974<\/a>, 10042\/to-13982<\/a>, 10042\/to-13969<\/a>, 10042\/20028<\/a>, 10042\/to-13973<\/a>, 10042\/to-13985<\/a><\/li>\n
      35. H. S. Rzepa, “A computational evaluation of the evidence for the synthesis of 1,3-dimethylcyclobutadiene in the solid state and aqueous solution”, Chem. Euro. J.<\/i>, 2013<\/b>, 4932-4937. DOI: 10.1002\/chem.201102942<\/a> and WebTable<\/a><\/li>\n
      36. H. S. Rzepa, “Chemical datuments as scientific enablers”, J. Chemoinformatics<\/i>, 2013<\/b>, 4, DOI: 10.1186\/1758-2946-5-6<\/a>. The interactivity box is integrated into the body of the article<\/a>.<\/li>\n
      37. M. J. Cowley, V. Huch, H. S. Rzepa, D. Scheschkewitz, “A Silicon Version of the Vinylcarbene – Cyclopropene Equilibrium: Isolation of a Base-Stabilized Disilenyl Silylene”, 2013<\/b>, Nature Chem.<\/em>, 5<\/em>, 876\u2013879. doi:10.1038\/nchem.1751<\/a> and Webtable<\/a>.<\/li>\n
      38. M. J. S. Gomes, L. F. V. Pinto, H. S. Rzepa, S. Prabhakar, A. M. Lobo, “N-Heteroatom Substitution Effects in 3-Aza-Cope Rearrangements”, Chemistry Central<\/i>, 2013<\/b>, 7:94<\/i>. doi:10.1186\/1752-153X-7-94<\/a> and Table<\/a>.<\/li>\n
      39. H. S. Rzepa and C. Wentrup, “Mechanistic Diversity in Thermal Fragmentation Reactions: a Computational Exploration of CO and CO2<\/sub> Extrusions from Five-Membered Rings”, J. Org. Chem.<\/i>, DOI: 10.1021\/jo401146k<\/a> and Table<\/a>.<\/li>\n
      40. D. C. Braddock, J. Clarke and H. S. Rzepa “Epoxidation of Bromoallenes Connects Red Algae Metabolites by an Intersecting Bromoallene Oxide – Favorskii Manifold”, Chem. Comm.<\/i>, 2013<\/b>, DOI: 10.1039\/C3CC46720A<\/a> and Table<\/a>.<\/li>\n
      41. M. J. Fuchter, Ya-Pei Lo and H. S. Rzepa, “Mechanistic and chiroptical studies on the desulfurization of epidithiodioxopiperazines reveal universal retention of configuration at the bridgehead carbon atoms”, J. Org. Chem.<\/em>, 2013<\/strong>, 78<\/em>, 11646-11655. doi:10.1021\/jo401316a<\/a> and data<\/a><\/li>\n
      42. A. Armstrong, R. A. Boto, P. Dingwall, J. Contreras-Garc\u00eda, M. J. Harvey, N. Mason and H. S. Rzepa, “The Houk-List Transition states for organocatalytic mechanisms revisited”, Chem. Sci.<\/em>, 2014<\/strong>, 5<\/em>, 2057-2071. doi:10.1039\/C3SC53416B<\/a> and data<\/a>, data<\/a>, data<\/a>, data<\/a>, data<\/a>, data<\/a>, data<\/a>, data<\/a>.<\/li>\n
      43. S. Lai, H. S. Rzepa, and S. D\u00edez-Gonz\u00e1lez, “N-Heterocyclic Carbene or Phosphine-Containing Copper(I) Complexes for the Synthesis of 5-Iodo-1,2,3-Triazoles: Catalytic and Mechanistic Studies”, ACS Catalysis<\/em>, 2014<\/strong>, doi:10.1021\/cs500326e<\/a> and data<\/a>, data<\/a>, data<\/a>, data<\/a><\/li>\n
      44. A. Jana, I. Omlor, V. Huch, H. S. Rzepa, D. Scheschkewitz, “Neutral and Cationic NHC-Coordinated Heavier Cyclopropylidenes”, Angew. Chemie. Intl. Ed.<\/em>, 2014<\/strong>, doi:10.1002\/anie.201405238<\/a> and data<\/a><\/li>\n
      45. M. J. Harvey, N. J. Mason and H. S. Rzepa “Digital data repositories in chemistry and their integration with journals and electronic laboratory notebooks”, J. Chem. Inf. Comp.<\/em>, 2014<\/strong>, doi:10.1021\/ci500302p<\/a> and data<\/a>, data<\/a><\/li>\n
      46. A. Jana, V. Huch, H. S. Rzepa, and D. Scheschkewitz, “A base-coordinated multiply functionalized Ge(II) compound and its reversible dimerization to the corresponding digermene”, Angew. Chemie.<\/em>, 2014<\/strong>, DOI:10.1002\/anie.201407751<\/a> and data<\/a><\/li>\n
      47. A. E. Aliev, J. R. Arendorf, I. Pavlakos, R. B. Moreno, M. J. Porter, H. S. Rzepa and W. B. Motherwell, “Surfing the \u03c0-clouds for Non-covalent Interactions: A comparative Study of arenes versus Alkenes”, Angew. Chemie.<\/em>, 2014<\/strong>, 54<\/em>, 551-555. doi:10.1021\/om501286g<\/a> and data<\/a><\/li>\n
      48. J. Jana, H. S. Rzepa and D. Scheschkewitz, “A Molecular Complex with Formally Neutral Irongermanide Motif (Fe2<\/sub>Ge2<\/sub>)”, Organometallics<\/em>, 2015<\/strong>, doi:10.1021\/om501286g<\/a> and data<\/a><\/li>\n
      49. E. H. Smith, H. S. Rzepa and M. Hii, “Asymmetric epoxidation: a twinned laboratory and molecular modelling experiment”, J. Chem. Ed.<\/em>, 2015<\/strong>, doi:10.1021\/ed500398e<\/a> and data<\/a> or here<\/a><\/li>\n
      50. P. Bultinck F. L. Cherblanc, M. J. Fuchter, W. A. Herrebout, Y.-P. Lo, H. S. Rzepa, G. Siligardi, M. Weimar and R. M. Williams, Chiroptical studies on brevianamide B, Org. Chem.<\/i>, 2015<\/b>, doi:10.1021\/jo5022647<\/a> and data<\/a><\/li>\n
      51. T. Lanyon-Hogg, M. Ritzefeld, N. Masumoto, A. I. Magee, H. S. Rzepa and E. W. Tate, Modulation of cis-Trans Amide Bond Rotamers in 5-Acyl-6,7-dihydrothieno[3,2-c]pyridines, Org. Chem.<\/i>, 2015<\/b>, doi: 10.1021\/acs.joc.5b00205<\/a><\/li>\n<\/ol>\n
        \n

        Acknowledgments<\/h4>\n

        This post has been cross-posted in PDF format at Authorea<\/a>.<\/p>\n

        References<\/h2>\n
        1. H.S. Rzepa, B.J. Whitaker, and M.J. Winter, \"Chemical applications of the World-Wide-Web system\", Journal of the Chemical Society, Chemical Communications<\/i>, pp. 1907, 1994. https:\/\/doi.org\/10.1039\/c39940001907<\/a>\n\n<\/li>\n<\/ol>\n\n<\/div> ","protected":false},"excerpt":{"rendered":"

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