Publications
2020
73 D. Duvinage, E. Lork, S. Grabowsky, S. Mebs, J. Beckmann Synthesis, Structure and Bonding Analysis of the Zwitterionic PPP-Pincer Complex (6-Ph2P-Ace-5-)2P(O)AuCl2 Crystals 2020, accepted. |
72 S. Grabowsky, A. Genoni, S. P. Thomas, D. Jayatilaka The advent of quantum crystallography: form and structure factors from quantum mechanics for advanced structure refinement and wavefunction fitting, in: Structure and Bonding, Springer, 2020, accepted. |
71 R. Pal, C. Jelsch, L. A. Malaspina, A. J. Edwards, M. Mangir Murshed, S. Grabowsky Syn and anti polymorphs of 2,6-dimethoxy benzoic acid and its molecular and ionic cocrystals: structural analysis and energetic perspective J. Mol. Struct.2020 doi: 10.1016/j.molstruc.2020.128721. |
70 L. A. Malaspina, A. A. Hoser, A. J. Edwards, M. Woinska, M. J. Turner, J. R. Price, K. Sugimoto, E. Nishibori, H.-B. Bürgi, D. Jayatilaka, S. Grabowsky Hydrogen atoms in bridging positions from quantum crystallographic refinements: Influence of hydrogen atom displacement parameters on geometry and electron density Cryst. Eng. Comm.2020, doi: 10.1039/D0CE00378F. |
69 M. Mayer, M. Rohdenburg, V. van Lessen, M. C. Nierstenhöfer, E. Aprá, S. Grabowsky, K. R. Asmis, C. Jenne, J. Warneke First steps towards a stable neon combpound: observation and bonding analysis of [B12(CN)11Ne]- Chem. Commun.2020, 56, 4591-4594. |
68 E. K. Wieduwilt, G. Macetti, L. A. Malaspina, D. Jayatilaka, S. Grabowsky, A. Genoni. |
67 S. Grabowsky, A. H. White, P. C. Healy, K. M. Lapere, S. W. Ng, B. W. Skelton, D. A. Wild, G. A. Bowmaker, J. V. Hanna. |
66 D. Schlüter, F. Kleemiss, M. Fugel, E. Lork, K. Sugimoto, S. Grabowsky, J. R. Harmer, M. Vogt Non‐Oxido‐Vanadium(IV) Metalloradical Complexes with Bidentate 1,2‐Dithienylethene Ligands – Observation of Reversible Cyclization of the Ligand Scaffold in Solution. Chem. Eur. J.. 2020, 26, 1335 - 1343. |
2019
65 L. A. Malaspina, E. K. Wieduwilt, J. Bergmann, F. Kleemiss, B. Meyer, M. F. Ruiz-López, R. Pal, E. Hupf, J. Beckmann, R. O. Piltz, A. J. Edwards, S. Grabowsky, A. Genoni Fast and Accurate Quantum Crystallography: from Small to Large, from Light to Heavy. J. Phys. Chem. Lett. 2019, 10, 6973 - 6982 |
64 M. Fugel, M. V. Ponomarenko, M. F. Hesse, L. A. Malaspina, F. Kleemiss, K. Sugimoto, A. Genoni, G.-V. Röschenthaler and S. Grabowsky. Complementary bonding analysis of the N – Si interaction in pentacoordinated silicon compounds using quantum crystallography. |
63 E. Hupf, L. A. Malaspina, S. Holsten, F. Kleemiss, A. J. Edwards, J. R. Price, V. Kozich, K. Hayen, S. Mebs, S. Grabowsky, J. Beckmann. Proximity Enforced Agostic Interactions Involving Closed-Shell Coinage Metal Ions. |
62 L. Bucinsky, D. Jayatilaka and S. Grabowsky Relativistic Quantum Crystallography of Diphenyl and Dicyano Mercury. Theoretical Structure Factors and Hirshfeld Atom Refinement. |
61 H. Yanai, T. Suzuki, F. Kleemiss, H. Fukuya, Y. Dobashi, L. A. Malaspina, S. Grabowsky, T. Matsumoto Angew. Chem. Int. Ed. 2019, 58, 8839-8844. |
60 M. Mayer, V. van Lessen, M. Rohdenburg, G.-L. Hou, Z. Yang, R. M. Exner, E. Aprà, V. A. Azov, S. Grabowsky, S. S. Xantheas, K. R. Asmis X.-B. Wang, C. Jenne, J. Warneke |
59 M. Fugel, L. A. Malaspina, R. Pal, S. P. Thomas, M. W. Shi, M. A. Spackman, K. Sugimoto, S. Grabowsky |
58 J. Köhling, V. Kozel, V. Jovanov, R. Pajkert, S. N. Tverdomed, O. Gridenco, M. Fugel, S. Grabowsky, G.-V. Röschenthaler, V. Wagner Synthesis and characterization of oxazaborinin phosphonate for blue OLED emitter applications. Chem. Phys. Chem. 2019, 20, 665 – 671. |
2018
57 I.-M- Ramirez y Medina, M. Rohdenburg, F. Mostaghimi, S. Grabowsky, P. Swiderek, J. Beckmann, J. Hoffmann, V. Dorcet, M. Hissler, A. Staubitz † Tuning the Optoelectronic Properties of Stannoles by the Judicious Choice of the Organic Substituents. Inorg. Chem. 2018, 57, 12562-12575. |
56 S. Grabowsky, † O. Mallow , R. Pal, Y. Pergandé, E. Lork, C. Näther, † J. Beckmann † Conformational trimorphism of bis(2,6-dimesitylphenyl)ditelluride. Z. Kristallogr. 2018, 233, 707-721. An invited paper for the Peter Luger special issue: Pioneering Experimental Electron Densities – A Celebration of Peter Luger’s Career in Crystallography. |
55 M. Fugel, M. F. Hesse, R. Pal, J. Beckmann, D. Jayatilaka, M. J. Turner, A. Karton, P. Bultinck, G. S. Chandler, S. Grabowsky † Covalency and ionicity do not oppose each other ‐ Relationship between Si‐O bond character and basicity of siloxanes. Chem. Eur. J. 2018, 24, 15275-15286. |
54 R. Pal, M. B. M. Reddy, B. Dinesh, M. A. Venkatesha, S. Grabowsky, C. Jelsch, T. N. Guru Row Syn vs. Anti Carboxylic Acids in Hybrid Peptides: Experimental and Theoretical Charge Density and Chemical Bonding Analysis. J. Phys. Chem. A 2018, 122, 3665–3679. |
53 A. Genoni, L. Bučinský, N. Claiser, J. Contreras-Garcı́a, B. Dittrich, P. M. Dominiak, E. Espinosa, C. Gatti, P. Giannozzi, J.-M. Gillet, D. Jayatilaka, P. Macchi, A. Ø. Madsen, L. J. Massa, C. F. Matta, K. M. Merz, Jr., P. N. H. Nakashima, H. Ott, U. Ryde, K. Schwarz, M. Sierka, S. Grabowsky Quantum Crystallography: Current Developments and Future Perspectives. Chem. Eur. J. 2018, 24, 10881–10905. |
52 R. Pal, S. Mebs, M. W. Shi, D. Jayatilaka, J. M. Krzeszczakowska, L. A. Malaspina, M. Wiecko, P. Luger, M. Hesse, Y.-S. Chen, J. Beckmann, S. Grabowsky Linear MgCp* 2 vs. Bent CaCp* 2 : London Dispersion, Ligand-Induced Charge Localizations and Pseudo-Pregostic CH· · ·Ca Interactions. Inorg. Chem. 2018, 57, 4906–4920. |
51 M. Fugel, J. Beckmann, D. Jayatilaka, G. V. Gibbs, S. Grabowsky A variety of bond analysis methods, one answer? An investigation of the element-oxygen bond of hydroxides HnXOH. Chem. Eur. J. 2018, 24, 6248 – 6261. |
50 M. Fugel, F. Kleemiss, L. A. Malaspina, R. Pal, P. R. Spackman, D. Jayatilaka, S. Grabowsky Investigating the Resonance in Nitric Acid and the Nitrate Anion Based on a Modern Bonding Analysis. Aust. J. Chem. 2018, 71, 227–237. |
49 M. Fugel, D. Jayatilaka, E. Hupf, J. Overgaard, V. R. Hathwar, P. Macchi, M. J. Turner, J. A. K. Howard, O. V. Dolomanov, H. Puschmann, B. B. Iversen, H.-B. Bürgi, S. Grabowsky Probing the accuracy and precision of Hirshfeld atom refinement with HARt interfaced with Olex2. IUCrJ 2018, 5, 32-44. |
2017
48 M. Woinska, D. Jayatilaka, B. Dittrich, R. Flaig, P. Luger, K. Wozniak, P. M. Dominiak, S. Grabowsky Validation of X-ray Wavefunction Refinement. Chem. Phys. Chem. 2017, 18, 3334–3351. |
47 N. A. Pushkarevsky, P. A. Petrov, D. S. Grigoriev, A. I. Smolentsev, L. M. Lee, F. Kleemiss, G. E. Salnikov, S. N. Konchenko, I. Vargas-Baca, S. Grabowsky, J. Beckmann, A. V. Zibarev The Nature of Bonding in Donor-Acceptor Interactions Exemplified by Complexes of N-Heterocyclic Carbenes with 1,2,5-Telluradiazoles. Chem. Eur. J. 2017, 23, 10987-10991. |
46 L. A. Malaspina, A. H. White, D. Wege, M. B. Tolmie, B. W. Skelton, S. Grabowsky Tautomerism in Acyl-pyrazolones and in a Novel Photolysis Product - Importance and Impact of the Accurate Localization of Hydrogen Atoms in Crystal Structures. Struct. Chem. 2017, 28, 1343-1357. An invited paper for the Massa Festschrift: A Path through Quantum Crystallography. |
45 L. A. Malaspina, A. J. Edwards, M. Woinska, D. Jayatilaka, M. J. Turner, J. R. Price, R. Herbst-Irmer, K. Sugimoto, E. Nishibori, S. Grabowsky Predicting the position of the hydrogen atom in the short intramolecular hydrogen bond of the hydrogen maleate anion from geometric correlations. Cryst. Growth Des. 2017, 17, 3812-3825. |
44 E. Hupf, M. Olaru, C. I. Rat, M. Fugel, C. B. Huebschle, E. Lork, S. Grabowsky, S. Mebs, J. Beckmann Mapping the Trajectory of Nucleophilic Substitution at Silicon using a Peri-Substituted Acenaphthyl Scaffold. Chem. Eur. J. 2017, 23, 10568–10579. |
43 M. Rohdenburg, M. Mayer, M. Grellmann, C. Jenne, T. Borrmann, F. Kleemiss, V. A. Azov, K. R. Asmis, S. Grabowsky, J. Warneke Superelectrophilic Behavior of an Anion Demonstrated by Spontaneous Binding of [B12Cl11]-with Noble Gases. Angew. Chem. Int. Ed. 2017, 56, 7980-7985. Including front cover page. |
43 M. Rohdenburg, M. Mayer, M. Grellmann, C. Jenne, T. Borrmann, F. Kleemiss, V. A. Azov, K. R. Asmis, S. Grabowsky, J. Warneke Superelektrophiles Verhalten eines Anions demonstriert durch spontane Bindung von Edelgasen an [B12Cl11]-. Angew. Chem. 2017, 129, 8090-8096. Including front cover page. |
42 S. Grabowsky, A. Genoni, H.-B. Bürgi Quantum crystallography. Chem. Sci. 2017, 8, 4159 - 4176. |
41 A. Bulut, M. Worle, Y. Zorlu, E. Kirpi, H. Kurt, J. Zubieta, S. Grabowsky, J. Beckmann, G. Yucesan A potential Cu/V-organophosphonate platform for tailored void spaces via terpyridine mold casting. Acta Cryst. B, 2017, 73, 296-303. |
40 M. W. Shi, S. G. Stewart, A. N. Sobolev, B. Dittrich, T. Schirmeister, P. Luger, M. Hesse, Y. Chen, P. R. Spackman, M. A. Spackman, S. Grabowsky Approaching an experimental electron density model of the biologically active trans‐epoxysuccinyl amide group—Substituent effects vs. crystal packing. J. Phys. Org. Chem. 2017, 30, e3683. |
39 E. A. Chulanova, E. A. Pritchina, L. A. Malaspina, S. Grabowsky, F. Mostaghimi, J. Beckmann, I. Y. Bagryanskaya, M. V. Shakhova, L. S. Konstantinova, O. A. Rakitin, N. P. Gritsan, A. V. Zibarev New Charge-Transfer Complexes with 1,2,5-Thiadiazoles as Both Electron Acceptors and Donors Featuring an Unprecedented Addition Reaction. Chem. Eur. J. 2017, 23, 852-864. |
2016
38 S. Grabowsky Das Wechselspiel von Theorie und Kristallographie. Nachr. Chem. 2016, 64, 1155-1158. |
37 L. Bučinský, D. Jayatilaka, S. Grabowsky Importance of Relativistic Effects and Electron Correlation in Structure Factors and Electron Density of Diphenyl Mercury and Triphenyl Bismuth. J. Phys. Chem. A 2016, 120, 6650-6669. |
36 M. V. Ponomarenko, S. Grabowsky, R. Pal, G.-V. Röschenthaler, A. A. Fokin SF5-Enolates in Ti(IV)-Mediated Aldol Reactions. J. Org. Chem. 2016, 81, 6783-6791. |
35 M. Woinska, S. Grabowsky, P. M. Dominiak, K. Wozniak, D. Jayatilaka Hydrogen atoms can be located accurately and precisely by x-ray crystallography. Sci. Adv. 2016, 2, e1600192. |
2015
34 A. Schütrumpf, E. Kirpi, A. Bulut, F. L. Morel, M. Ranocchiari, E. Lork, Y. Zurlu, S. Grabowsky, G. Yücesan, J. Beckmann Tetrahedral Tetraphosphoric Acids. New Building Blocks in Supramolecular Chemistry. Cryst. Growth Des. 2015, 15, 4925-4931. |
33 T. H. Schneider, M. Rieger, K. Ansorg, A. N. Sobolev, T. Schirmeister, B. Engels, S. Grabowsky Vinyl sulfone building blocks in covalently reversible reactions with thiols. New J. Chem. 2015, 39, 5841–5853. |
32 M. W. Shi, A. N. Sobolev, T. Schirmeister, B. Engels, T. C. Schmidt, P. Luger, S. Mebs, B. Dittrich, Y.-S. Chen, J. M. Bak, D. Jayatilaka, C. S. Bond, M. J. Turner, S. G. Stewart, M. A. Spackman, S. Grabowsky Electrostatic complementarity in pseudoreceptor modeling based on drug molecule crystal structures: the case of loxistatin acid (E64c). New J. Chem. 2015, 39, 1628–1633. |
31 P. L. Ayers, R. J. Boyd, P. Bultinck, M. Caffarel, R. Carbo-Dorca, Mauro Causa, J. Cioslowski, J. Contreras-Garcia, D. L. Cooper, P. Coppens, C. Gatti, S. Grabowsky, P. Lazzeretti, P. Macchi, A. M. Pendas, P. L. A. Popelier, K. Ruedenberg, H. Rzepa, A. Savin, A. Sax, W. H. E. Schwarz, S. Shahbazian, B. Silvi, Miquel Sola, V. Tsirelson Six questions on topology in theoretical chemistry. Comput. Theor. Chem. 2015, 1053, 2–16. |
2014
30 M. J. Turner, S. Grabowsky, D. Jayatilaka, M. A. Spackman Accurate and Efficient Model Energies for Exploring Intermolecular Interactions in Molecular Crystals. J. Phys. Chem. Lett. 2014, 5, 4249–4255. |
29 M. Woinska, D. Jayatilaka, M. A. Spackman, A. J. Edwards, P. M. Dominiak, K. Wozniak, E. Nishibori, K. Sugimoto, S. Grabowsky Hirshfeld atom refinement for modelling strong hydrogen bonds. Acta Cryst. A 2014, 70, 483–498. |
28 S. C. Capelli, H.-B. Bürgi, B. Dittrich, S. Grabowsky, D. Jayatilaka Hirshfeld atom refinement. IUCrJ 2014, 1, 361–379. |
27 O. Mallow, J. Bolsinger, P. Finke, M. Hesse, Y.-S. Chen, A. Duthie, S. Grabowsky, P. Luger, S. Mebs, J. Beckmann Oxygen Transfer from an Intramolecularly Coordinated Diaryltellurium Oxide to Acetonitrile. Formation and Combined AIM and ELI-D Analysis of a Novel Diaryltellurium Acetimidate. J. Am. Chem. Soc. 2014, 136, 10870–10873. |
26 J. Lübben, C. Volkmann, S. Grabowsky, A. Edwards, W. Morgenroth, F. P. A. Fabbiani, G. M. Sheldrick, B. Dittrich On the temperature dependence of H-Uiso in the riding hydrogen model. Acta Cryst. A 2014, 70, 309–3016. |
25 E. J. Chan, S. Grabowsky, J. M. Harrowfield, M. W. Shi, B. W. Skelton, A. N. Sobolev, A. H. White Hirshfeld surface analysis of crystal packing in aza-aromatic picrate salts. Cryst. Eng. Comm. 2014, 16, 4508–4538. |
2013
24 J. Beckmann, T. G. Do, S. Grabowsky, E. Hupf, E. Lork, S. Mebs Peri-Interactions in 8-Diphenylphosphino-1-bromonaphthalene, 6-Diphenylphosphino-5-bromoacenaphthene and Derivatives. Z. Anorg. Allg. Chem. 2013, 639, 2233–2249. |
23 S. Grabowsky, D. Jayatilaka, R. F. Fink, T. Schirmeister, B. Engels Can experimental electron-density studies be used as a tool to predict biologically relevant properties of low-molecular weight enzyme ligands? Z. Anorg. Allg. Chem. 2013, 639, 1905–1921. |
22 J. M. Bak, Effendy, S. Grabowsky, L. F. Lindoy, J. R. Price, B. W. Skelton, A. H. White True and quasi-isomorphism in tetrakis(acetonitrile)coinage metal(I) salts. Cryst. Eng. Comm. 2013, 15, 1125–1138. |
2012
21 S. Mebs, M. A. Chilleck, S. Grabowsky, T. Braun Hapticity Uncovered: Real-Space Bonding Indicators for Zincocene Chemistry. Chem. Eur. J. 2012, 18, 11647–11661. |
20 S. Grabowsky, J. Beckmann, P. Luger The Nature of Hydrogen Bonding Involving the Siloxane Group. Aust. J. Chem. 2012, 65, 785–795. |
19 S. Grabowsky, P. Luger, J. Buschmann, T. Schneider, T. Schirmeister, A. N. Sobolev, D. Jayatilaka The Significance of Ionic Bonding in Sulfur Dioxide: Bond Orders from X-ray Diffraction Data. Angew. Chem. Int. Ed. 2012, 51, 6776–6779. |
18 S. Grabowsky, P. M. Dean, B. W. Skelton, A. N. Sobolev, M. A. Spackman, A. H. White Crystal packing in the 2-R,4-oxo-[1,3-a/b]-naphthodioxanes – Hirshfeld surface analysis and melting point correlation. Cryst. Eng. Comm. 2012, 14, 1083–1093. |
2011
17 L. Chęcińska, S. Grabowsky, M. Malecka, A. J. Rybarczyk-Pirek, A. Jozwiak,C. Paulmann, P. Luger Experimental and theoretical electron-density study of three isoindole derivatives: topological and Hirshfeld surface analysis of weak intermolecular interactions. Acta. Cryst. B 2011, 67, 569–581. |
16 S. Grabowsky, M. Weber, D. Jayatilaka, Y.-S. Chen, M. T. Grabowski, R. Brehme, M. Hesse, T. Schirmeister, P. Luger Reactivity Differences between alpha,beta-Unsaturated Carbonyls and Hydrazones Investigated by Experimental and Theoretical Electron Density and Electron Localizability Analyses. J. Phys. Chem. A 2011, 115, 12715–12732. |
15 M. Weber, S. Grabowsky, A. Hazra, S. Naskar, S. Banerjee, N. B. Mondal, P. Luger Electron Density of Two Bioactive Oligocyclic Indole and Oxindole Derivatives Obtained from Low-Order X-Ray Data and Invariom Application. Chem. Asian J. 2011, 6, 1390–1397. |
14 S. Mebs, R. Kalinowski, S. Grabowsky, D. Förster, R. Kickbusch, E. Justus, W. Morgenroth, C. Paulmann, P. Luger, D. Gabel, D. Lentz Charge Transfer via the Dative N-B Bond and Dihydrogen Contacts. Experimental and Theoretical Electron Density Studies of Four Deltahedral Boranes. J. Phys. Chem. A 2011, 115, 1385–1395. |
13 S. Grabowsky, T. Schirmeister, C. Paulmann, T. Pfeuffer, P. Luger Effect of Electron-Withdrawing Substituents on the Epoxide Ring – An Experimental and Theoretical Electron Density Analysis of a Series of Epoxide Derivatives. J. Org. Chem. 2011, 76, 1305–1318. |
12 S. Mebs, R. Kalinowski, S. Grabowsky, D. Förster, R. Kickbusch, E. Justus, W. Morgenroth, C. Paulmann, P. Luger, D. Gabel, D. Lentz Real Space Indicators for Chemical Bonding. Experimental and Theoretical Electron Density Studies of Four Deltahedral Boranes. Inorg. Chem. 2011, 50, 90–103. |
2010
11 S. Grabowsky, D. Jayatilaka, S. Mebs, P. Luger The Electron Localizability Indicator from X-Ray Diffraction Data – A First Application to a Series of Epoxide Derivatives. Chem. Eur. J. 2010, 16, 12818–12821. |
10 S. Mebs, S. Grabowsky, D. Förster, R. Kickbusch, M. Hartl, L. L. Daemen, W. Morgenroth, P. Luger, B. Paulus, D. Lentz Charge Transfer via the Dative N-B Bond and Dihydrogen Contacts. Experimental and Theoretical Electron Density Studies of Small Lewis Acid-Base Adducts. J. Phys. Chem. A 2010, 114, 10185–10196. |
9 S. Grabowsky, M. Weber, Y.-S. Chen, D. Lentz, B. M. Schmidt, M. Hesse, P. Luger Electron Density of Corannulene from Synchrotron Data at 12 K, Comparison with Fullerenes. Z. Naturforsch. B 2010, 65, 452–460. |
2009
8 B. Dittrich, M. Weber, R. Kalinowski, S. Grabowsky, C. B. Hübschle, P. Luger How to easily replace the independent atom model – the example of bergenin, a potential anti-HIV agent of traditional Asian medicine. Acta Cryst. B 2009, 65, 749–756. |
7 S. Grabowsky, R. Kalinowski, M. Weber, D. Förster, C. Paulmann, P. Luger Transferability and reproducibility in electron-density studies – bond topological and atomic properties of tripeptides of the type L-alanyl-X-L-alanine. Acta Cryst. B 2009, 65, 488–501. |
6 S. Grabowsky, M. F. Hesse, C. Paulmann, P. Luger, J. Beckmann How to Make the Ionic Si-O Bond More Covalent and the Si-O-Si Linkage a Better Acceptor for Hydrogen Bonding. Inorg. Chem. 2009, 48, 4384–7393. |
2008
5 C. B. Hübschle, B. Dittrich, S. Grabowsky, M. Messerschmidt, P. Luger Comparative experimental electron density and electron localization function studyof thymidine based on 20 K X-ray diffraction data. Acta Cryst. B 2008, 64, 363–374. |
4 S. Grabowsky, T. Pfeuffer, W. Morgenroth, C. Paulmann, T. Schirmeister, P. Luger A Comparative Study on the Experimentally Derived Electron Densities of three Protease Inhibitor Model Compounds. Org. Biomol. Chem. 2008, 6, 2295–2307. |
3 S. Grabowsky, M. Weber, J. Buschmann, P. Luger Experimental electron density study of ethylene oxide at 100K. Acta Cryst. B 2008, 64, 397–400. |
2007
2 S. Grabowsky, T. Pfeuffer, L. Chęcińska, M. Weber, W. Morgenroth, P. Luger, T. Schirmeister Electron-Density Determination of Electrophilic Building Blocks as Model Compounds for Protease Inhibitors. Eur. J. Org. Chem. 2007, 17, 2759–2768. |
1 J. Beckmann, S. Grabowsky Supramolecular Silanol Chemistry in the Gas Phase. Topological (AIM) and Population (NBO) Analyses of Hydrogen-Bonded Complexes between H 3 SiOH and Selected O- and N-Acceptor Molecules. J. Phys. Chem. A 2007, 111, 2011–2019. |