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Items: 43

1.

Chemical Bonding in Polarised Push-Pull Ethylenes.

Yanai H, Suzuki T, Kleemiss F, Fukaya H, Dobashi Y, Malaspina LA, Grabowsky S, Matsumoto T.

Angew Chem Int Ed Engl. 2019 Jun 24;58(26):8839-8844. doi: 10.1002/anie.201904176. Epub 2019 May 24.

PMID:
31025431
2.

Rational design of an argon-binding superelectrophilic anion.

Mayer M, van Lessen V, Rohdenburg M, Hou GL, Yang Z, Exner RM, Aprà E, Azov VA, Grabowsky S, Xantheas SS, Asmis KR, Wang XB, Jenne C, Warneke J.

Proc Natl Acad Sci U S A. 2019 Apr 23;116(17):8167-8172. doi: 10.1073/pnas.1820812116. Epub 2019 Apr 5.

PMID:
30952786
3.

Revisiting a Historical Concept by Using Quantum Crystallography: Are Phosphate, Sulfate and Perchlorate Anions Hypervalent?

Fugel M, Malaspina LA, Pal R, Thomas SP, Shi MW, Spackman MA, Sugimoto K, Grabowsky S.

Chemistry. 2019 May 7;25(26):6523-6532. doi: 10.1002/chem.201806247. Epub 2019 Mar 14.

PMID:
30759315
4.

Synthesis and Characterization of Oxazaborinin Phosphonate for Blue OLED Emitter Applications.

Köhling J, Kozel V, Jovanov V, Pajkert R, Tverdomed SN, Gridenco O, Fugel M, Grabowsky S, Röschenthaler GV, Wagner V.

Chemphyschem. 2019 Mar 4;20(5):665-671. doi: 10.1002/cphc.201801087. Epub 2019 Feb 7.

PMID:
30645049
5.

Tuning the Optoelectronic Properties of Stannoles by the Judicious Choice of the Organic Substituents.

Ramirez Y Medina IM, Rohdenburg M, Mostaghimi F, Grabowsky S, Swiderek P, Beckmann J, Hoffmann J, Dorcet V, Hissler M, Staubitz A.

Inorg Chem. 2018 Oct 15;57(20):12562-12575. doi: 10.1021/acs.inorgchem.8b01649. Epub 2018 Oct 4.

PMID:
30284825
6.

Covalency and Ionicity Do Not Oppose Each Other-Relationship Between Si-O Bond Character and Basicity of Siloxanes.

Fugel M, Hesse MF, Pal R, Beckmann J, Jayatilaka D, Turner MJ, Karton A, Bultinck P, Chandler GS, Grabowsky S.

Chemistry. 2018 Oct 12;24(57):15275-15286. doi: 10.1002/chem.201802197. Epub 2018 Sep 21.

PMID:
29999553
7.

Linear MgCp*2 vs Bent CaCp*2: London Dispersion, Ligand-Induced Charge Localizations, and Pseudo-Pregostic C-H···Ca Interactions.

Pal R, Mebs S, Shi MW, Jayatilaka D, Krzeszczakowska JM, Malaspina LA, Wiecko M, Luger P, Hesse M, Chen YS, Beckmann J, Grabowsky S.

Inorg Chem. 2018 May 7;57(9):4906-4920. doi: 10.1021/acs.inorgchem.7b03079. Epub 2018 Apr 19.

PMID:
29671589
8.

Syn vs Anti Carboxylic Acids in Hybrid Peptides: Experimental and Theoretical Charge Density and Chemical Bonding Analysis.

Pal R, Reddy MBM, Dinesh B, Venkatesha MA, Grabowsky S, Jelsch C, Guru Row TN.

J Phys Chem A. 2018 Apr 12;122(14):3665-3679. doi: 10.1021/acs.jpca.7b10939. Epub 2018 Mar 29.

PMID:
29543470
9.

Quantum Crystallography: Current Developments and Future Perspectives.

Genoni A, Bučinský L, Claiser N, Contreras-García J, Dittrich B, Dominiak PM, Espinosa E, Gatti C, Giannozzi P, Gillet JM, Jayatilaka D, Macchi P, Madsen AØ, Massa L, Matta CF, Merz KM Jr, Nakashima PNH, Ott H, Ryde U, Schwarz K, Sierka M, Grabowsky S.

Chemistry. 2018 Aug 1;24(43):10881-10905. doi: 10.1002/chem.201705952. Epub 2018 Jul 13.

PMID:
29488652
10.

A Variety of Bond Analysis Methods, One Answer? An Investigation of the Element-Oxygen Bond of Hydroxides Hn XOH.

Fugel M, Beckmann J, Jayatilaka D, Gibbs GV, Grabowsky S.

Chemistry. 2018 Apr 20;24(23):6248-6261. doi: 10.1002/chem.201800453. Epub 2018 Apr 6.

PMID:
29465756
11.

Probing the accuracy and precision of Hirshfeld atom refinement with HARt interfaced with Olex2.

Fugel M, Jayatilaka D, Hupf E, Overgaard J, Hathwar VR, Macchi P, Turner MJ, Howard JAK, Dolomanov OV, Puschmann H, Iversen BB, Bürgi HB, Grabowsky S.

IUCrJ. 2018 Jan 1;5(Pt 1):32-44. doi: 10.1107/S2052252517015548. eCollection 2018 Jan 1.

12.

Validation of X-ray Wavefunction Refinement.

Woińska M, Jayatilaka D, Dittrich B, Flaig R, Luger P, Woźniak K, Dominiak PM, Grabowsky S.

Chemphyschem. 2017 Dec 6;18(23):3334-3351. doi: 10.1002/cphc.201700810. Epub 2017 Nov 23.

PMID:
29168318
13.

Quantum crystallography.

Grabowsky S, Genoni A, Bürgi HB.

Chem Sci. 2017 Jun 1;8(6):4159-4176. doi: 10.1039/c6sc05504d. Epub 2017 Mar 27. Review.

14.

Nature of Bonding in Donor-Acceptor Interactions Exemplified by Complexes of N-Heterocyclic Carbenes with 1,2,5-Telluradiazoles.

Pushkarevsky NA, Petrov PA, Grigoriev DS, Smolentsev AI, Lee LM, Kleemiss F, Salnikov GE, Konchenko SN, Vargas-Baca I, Grabowsky S, Beckmann J, Zibarev AV.

Chemistry. 2017 Aug 16;23(46):10987-10991. doi: 10.1002/chem.201703018. Epub 2017 Jul 31.

PMID:
28675774
15.

Superelectrophilic Behavior of an Anion Demonstrated by the Spontaneous Binding of Noble Gases to [B12 Cl11 ]<sup/>.

Rohdenburg M, Mayer M, Grellmann M, Jenne C, Borrmann T, Kleemiss F, Azov VA, Asmis KR, Grabowsky S, Warneke J.

Angew Chem Int Ed Engl. 2017 Jun 26;56(27):7980-7985. doi: 10.1002/anie.201702237. Epub 2017 May 31.

PMID:
28560843
16.

Mapping the Trajectory of Nucleophilic Substitution at Silicon Using a peri-Substituted Acenaphthyl Scaffold.

Hupf E, Olaru M, Raţ CI, Fugel M, Hübschle CB, Lork E, Grabowsky S, Mebs S, Beckmann J.

Chemistry. 2017 Aug 4;23(44):10568-10579. doi: 10.1002/chem.201700992. Epub 2017 Jun 29.

PMID:
28395126
17.

A potential Cu/V-organophosphonate platform for tailored void spaces via terpyridine mold casting.

Bulut A, Wörle M, Zorlu Y, Kirpi E, Kurt H, Zubieta J, Grabowsky S, Beckmann J, Yücesan G.

Acta Crystallogr B Struct Sci Cryst Eng Mater. 2017 Apr 1;73(Pt 2):296-303. doi: 10.1107/S2052520617000245. Epub 2017 Mar 29.

PMID:
28362294
18.

New Charge-Transfer Complexes with 1,2,5-Thiadiazoles as Both Electron Acceptors and Donors Featuring an Unprecedented Addition Reaction.

Chulanova EA, Pritchina EA, Malaspina LA, Grabowsky S, Mostaghimi F, Beckmann J, Bagryanskaya IY, Shakhova MV, Konstantinova LS, Rakitin OA, Gritsan NP, Zibarev AV.

Chemistry. 2017 Jan 18;23(4):852-864. doi: 10.1002/chem.201604121. Epub 2016 Dec 13.

PMID:
27958639
19.

Importance of Relativistic Effects and Electron Correlation in Structure Factors and Electron Density of Diphenyl Mercury and Triphenyl Bismuth.

Bučinský L, Jayatilaka D, Grabowsky S.

J Phys Chem A. 2016 Aug 25;120(33):6650-69. doi: 10.1021/acs.jpca.6b05769. Epub 2016 Aug 16.

PMID:
27434184
20.

Hydrogen atoms can be located accurately and precisely by x-ray crystallography.

Woińska M, Grabowsky S, Dominiak PM, Woźniak K, Jayatilaka D.

Sci Adv. 2016 May 27;2(5):e1600192. doi: 10.1126/sciadv.1600192. eCollection 2016 May.

21.

SF5-Enolates in Ti(IV)-Mediated Aldol Reactions.

Ponomarenko MV, Grabowsky S, Pal R, Röschenthaler GV, Fokin AA.

J Org Chem. 2016 Aug 5;81(15):6783-91. doi: 10.1021/acs.joc.6b00946. Epub 2016 Jul 18.

PMID:
27384450
22.

Accurate and Efficient Model Energies for Exploring Intermolecular Interactions in Molecular Crystals.

Turner MJ, Grabowsky S, Jayatilaka D, Spackman MA.

J Phys Chem Lett. 2014 Dec 18;5(24):4249-55. doi: 10.1021/jz502271c. Epub 2014 Nov 26.

PMID:
26273970
23.

On the temperature dependence of H-U(iso) in the riding hydrogen model.

Lübben J, Volkmann C, Grabowsky S, Edwards A, Morgenroth W, Fabbiani FP, Sheldrick GM, Dittrich B.

Acta Crystallogr A Found Adv. 2014 Jul;70(Pt 4):309-16. doi: 10.1107/S2053273314010626. Epub 2014 May 28.

24.

Hirshfeld atom refinement.

Capelli SC, Bürgi HB, Dittrich B, Grabowsky S, Jayatilaka D.

IUCrJ. 2014 Aug 29;1(Pt 5):361-79. doi: 10.1107/S2052252514014845. eCollection 2014 Sep 1.

25.

Hirshfeld atom refinement for modelling strong hydrogen bonds.

Woińska M, Jayatilaka D, Spackman MA, Edwards AJ, Dominiak PM, Woźniak K, Nishibori E, Sugimoto K, Grabowsky S.

Acta Crystallogr A Found Adv. 2014 Sep;70(Pt 5):483-98. doi: 10.1107/S2053273314012443. Epub 2014 Aug 30.

PMID:
25176996
26.

Oxygen transfer from an intramolecularly coordinated diaryltellurium oxide to acetonitrile. Formation and combined AIM and ELI-D analysis of a novel diaryltellurium acetimidate.

Mallow O, Bolsinger J, Finke P, Hesse M, Chen YS, Duthie A, Grabowsky S, Luger P, Mebs S, Beckmann J.

J Am Chem Soc. 2014 Aug 6;136(31):10870-3. doi: 10.1021/ja505648x. Epub 2014 Jul 25.

PMID:
25026100
27.

Hapticity uncovered: real-space bonding indicators for zincocene chemistry.

Mebs S, Chilleck MA, Grabowsky S, Braun T.

Chemistry. 2012 Sep 10;18(37):11647-61. doi: 10.1002/chem.201200870. Epub 2012 Aug 14.

PMID:
22893522
28.

The significance of ionic bonding in sulfur dioxide: bond orders from X-ray diffraction data.

Grabowsky S, Luger P, Buschmann J, Schneider T, Schirmeister T, Sobolev AN, Jayatilaka D.

Angew Chem Int Ed Engl. 2012 Jul 2;51(27):6776-9. doi: 10.1002/anie.201200745. Epub 2012 May 29. No abstract available.

PMID:
22644673
29.

Experimental and theoretical electron-density study of three isoindole derivatives: topological and Hirshfeld surface analysis of weak intermolecular interactions.

Chęcińska L, Grabowsky S, Małecka M, Rybarczyk-Pirek AJ, Jóźwiak A, Paulmann C, Luger P.

Acta Crystallogr B. 2011 Dec;67(Pt 6):569-81. doi: 10.1107/S0108768111041747. Epub 2011 Nov 17.

PMID:
22101546
30.

Reactivity differences between α,β-unsaturated carbonyls and hydrazones investigated by experimental and theoretical electron density and electron localizability analyses.

Grabowsky S, Weber M, Jayatilaka D, Chen YS, Grabowski MT, Brehme R, Hesse M, Schirmeister T, Luger P.

J Phys Chem A. 2011 Nov 17;115(45):12715-32. doi: 10.1021/jp203677c. Epub 2011 Jul 22.

PMID:
21780784
31.

Electron density of two bioactive oligocyclic indole and oxindole derivatives obtained from low-order X-ray data and invariom application.

Weber M, Grabowsky S, Hazra A, Naskar S, Banerjee S, Mondal NB, Luger P.

Chem Asian J. 2011 Jun 6;6(6):1390-7. doi: 10.1002/asia.201000650. Epub 2011 Mar 23.

PMID:
21433298
32.

Charge transfer via the dative N-B bond and dihydrogen contacts. Experimental and theoretical electron density studies of four deltahedral boranes.

Mebs S, Kalinowski R, Grabowsky S, Förster D, Kickbusch R, Justus E, Morgenroth W, Paulmann C, Luger P, Gabel D, Lentz D.

J Phys Chem A. 2011 Mar 3;115(8):1385-95. doi: 10.1021/jp109576a. Epub 2011 Feb 9.

PMID:
21306162
33.

Effect of electron-withdrawing substituents on the epoxide ring: an experimental and theoretical electron density analysis of a series of epoxide derivatives.

Grabowsky S, Schirmeister T, Paulmann C, Pfeuffer T, Luger P.

J Org Chem. 2011 Mar 4;76(5):1305-18. doi: 10.1021/jo102125n. Epub 2011 Jan 20.

PMID:
21250719
34.

Real-space indicators for chemical bonding. Experimental and theoretical electron density studies of four deltahedral boranes.

Mebs S, Kalinowski R, Grabowsky S, Förster D, Kickbusch R, Justus E, Morgenroth W, Paulmann C, Luger P, Gabel D, Lentz D.

Inorg Chem. 2011 Jan 3;50(1):90-103. doi: 10.1021/ic1013158. Epub 2010 Nov 29.

PMID:
21114266
35.

The electron localizability indicator from X-ray diffraction data--a first application to a series of epoxide derivatives.

Grabowsky S, Jayatilaka D, Mebs S, Luger P.

Chemistry. 2010 Nov 15;16(43):12818-21. doi: 10.1002/chem.201002061. No abstract available.

PMID:
20886478
36.

Charge transfer via the dative N-B bond and dihydrogen contacts. Experimental and theoretical electron density studies of small Lewis acid-base adducts.

Mebs S, Grabowsky S, Förster D, Kickbusch R, Hartl M, Daemen LL, Morgenroth W, Luger P, Paulus B, Lentz D.

J Phys Chem A. 2010 Sep 23;114(37):10185-96. doi: 10.1021/jp100995n.

PMID:
20726618
37.

How to easily replace the independent atom model - the example of bergenin, a potential anti-HIV agent of traditional Asian medicine.

Dittrich B, Weber M, Kalinowski R, Grabowsky S, Hübschle CB, Luger P.

Acta Crystallogr B. 2009 Dec;65(Pt 6):749-56. doi: 10.1107/S0108768109046060. Epub 2009 Nov 16.

PMID:
19923703
38.

Transferability and reproducibility in electron-density studies--bond-topological and atomic properties of tripeptides of the type L-alanyl-X-L-alanine.

Grabowsky S, Kalinowski R, Weber M, Förster D, Paulmann C, Luger P.

Acta Crystallogr B. 2009 Aug;65(Pt 4):488-501. doi: 10.1107/S0108768109016966. Epub 2009 Jun 13.

PMID:
19617685
39.

How to make the ionic Si-O bond more covalent and the Si-O-Si linkage a better acceptor for hydrogen bonding.

Grabowsky S, Hesse MF, Paulmann C, Luger P, Beckmann J.

Inorg Chem. 2009 May 18;48(10):4384-93. doi: 10.1021/ic900074r.

PMID:
19379009
40.

A comparative study on the experimentally derived electron densities of three protease inhibitor model compounds.

Grabowsky S, Pfeuffer T, Morgenroth W, Paulmann C, Schirmeister T, Luger P.

Org Biomol Chem. 2008 Jul 7;6(13):2295-307. doi: 10.1039/b802831a. Epub 2008 May 2.

PMID:
18563262
41.

Experimental electron density study of ethylene oxide at 100 K.

Grabowsky S, Weber M, Buschmann J, Luger P.

Acta Crystallogr B. 2008 Jun;64(Pt 3):397-400. doi: 10.1107/S0108768108010197. Epub 2008 May 15.

PMID:
18490830
42.

Comparative experimental electron density and electron localization function study of thymidine based on 20 K X-ray diffraction data.

Hübschle CB, Dittrich B, Grabowsky S, Messerschmidt M, Luger P.

Acta Crystallogr B. 2008 Jun;64(Pt 3):363-74. doi: 10.1107/S0108768108005776. Epub 2008 May 15.

PMID:
18490826

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