NMR Crystallography

Annual Reports on NMR Spectroscopy

Volumn 82, Issue , 2014, Pages 1-57

  Martineau, Charlotte ^a   Senker, Jürgen ^b   Taulelle, Francis ^a  

^a UNIVERSITÉ DE VERSAILLES SAINT QUENTIN EN YVELINES   (France)

^b UNIVERSITY OF BAYREUTH   (Germany)

Author keywords

DFT calculations; Molecular modelling; NMR crystallography; NMR spectroscopy; Powder diffraction

Indexed keywords

EID: 84899577631     PISSN: 00664103     EISSN: None     Source Type: Book Series    
DOI: 10.1016/B978-0-12-800184-4.00001-1     Document Type: Chapter

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160. Harper J.K., Iuliucci R., Gruber M., Kalakewich K. A multinuclear solid state NMR, density functional theory and X-ray diffraction study of hydrogen bonding in Group I hydrogen dibenzoates. CrystEngComm 2013, 15:8693.
161. Butterhof C., Baerwinkel K., Senker J., Breu J. Polymorphism in co-crystals: a metastable form of the ionic co-crystal 2 HBz.1 NaBz crystallised by flash evaporation. CrystEngComm 2012, 14:6744.
162. Harris R.K., Hodgkinson P., Zorin V., Dumez J.-N., Elena-Herrmann B., Emsley L., Salager E., Stein R.S. Computation and NMR crystallography of terbutaline sulfate. Magn. Reson. Chem. 2010, 48:S103.
163. 13C solid-state MAS NMR spectroscopy and Gipaw chemical-shift calculations. J. Phys. Chem. A 2010, 114:10435.
164. Yap G.P.A., Claramunt R.M., López C., Ángeles García M., Pérez-Medina C., Alkorta I., Elguero J. The structures of chiral and racemate campho[2,3-c]pyrazole: a combined crystallographic, solid-state NMR and computational study. J. Mol. Struct. 2010, 965:74.
165. Zhang X.H., Wanga L.Y., Zhan Y.H., Fu Y.L., Zhai G.H., Wen Z.Y. Synthesis and structural studies of 4-[(5-methoxy-1H-indole-3-yl)-methylene]-3-methyl-isoxazole-5-one by X-ray crystallography, NMR spectroscopy, and DFT calculations. J. Mol. Struct. 2011, 994:371.
166. Osmiałowski B., Kolehmainen E., Ikonen S., Ahonen K., Lofman M. NMR crystallography of 2-acylamino-6-[1H]-pyridones: solid-state NMR, GIPAW computational, and single crystal X-ray diffraction studies. J. Mol. Struct. 2011, 1006:678.
167. Nieto C.I., Ángeles García M., Ángeles Farrán M., Claramunt R.M., Carmen Torralba M., Rosario Torres M., Alkorta I., Elguero J. NMR crystallography of 2-acylamino-6-[1H]-pyridones: solid-state NMR, GIPAW computational, and single crystal X-ray diffraction studies, Two polymorphs of 8-hydroxycarbostyril: X-ray crystallography, solid-state NMR and DFT calculations. J. Mol. Struct. 2012, 1008:88.
168. Salager E., Stein R.S., Pickard C.J., Elena B., Emsley L. Powder NMR crystallography of thymol. Phys. Chem. Chem. Phys. 2009, 11:2610.
169. 1H solid-state NMR spectroscopy. J. Am. Chem. Soc. 2010, 132:2564.
170. 1H NMR spectroscopy. Phys. Chem. Chem. Phys. 2013, 15:8069.
171. Dracinsky M., Hodgkinson P. A molecular dynamics study of the effects of fast molecular motions on solid-state NMR parameters. CrystEngComm 2013, 15:8705.
172. 2O-synthesis, crystal structure, and thermal properties. Z. Anorg. Allg. Chem. 2009, 635:2434.
173. Seyfarth L., Seyfarth J., Lotsch B.V., Schnick W., Senker J. Tackling the stacking disorder of melon-structure elucidation in a semicrystalline material. Phys. Chem. Chem. Phys. 2010, 12:2227.
174. Seyfarth L., Senker J. An NMR crystallographic approach for the determination of the hydrogen substructure of nitrogen bonded protons. Phys. Chem. Chem. Phys. 2009, 11:3522.
175. 13C chemical shift anisotropy in the C=O···H-N hydrogen bond and the benefit for the ab initio structure determination. J. Mol. Struct. (THEOCHEM) 2007, 824:58.
176. Seyfarth L., Sehnert J., El-Gamel N.E.A., Milius W., Kroke E., Breu J., Senker J. Structure elucidation of cyameluric acid by combining solid-state NMR spectroscopy. Molecular modeling and direct-space methods. J. Mol. Struct. 2008, 889:217.
177. Döblinger M., Lotsch B.V., Wack J., Thun J., Senker J., Schnick W. Structure elucidation of polyheptazine imide by electron diffraction-a templated 2D carbon nitride network. Chem. Commun. 2009, 1541.
178. Schwinghammer K., Tuffy B., Mesch M.B., Wirnhier E., Martineau C., Taulelle F., Schnick W., Senker J., Lotsch B.V. Triazine-based carbon nitrides for visible-light-driven hydrogen evolution. Angew. Chem. Int. Ed. Engl. 2013, 52:2435.
179. 3·LiCl]: a crystalline 2D carbon nitride network. Chem. Eur. J. 2011, 17:3213.
180. Sattler A., Pagano S., Zeuner M., Zurawski A., Gunzelmann D., Senker J., Müller-Buschbaum K., Schnick W. Melamine-melem adduct phases: investigating the thermal condensation of melamine. Chem. Eur. J. 2009, 15:13161.
181. Wirnhier E., Mesch M.B., Senker J., Schnick W. Formation and characterization of melam, melam hydrate, and a melam-melem adduct. Chem. Eur. J. 2013, 19:2041.
182. El-Gamel N.E.A., Seyfarth L., Wagler J., Ehrenberg H., Schwarz M., Senker J., Kroke E. The tautomeric forms of cyameluric acid derivatives. Chem. Eur. J. 2007, 13:1158.
183. Lotsch B.V., Döblinger M., Sehnert J., Seyfarth L., Senker J., Oeckler O., Schnick W. Unmasking melon by a complementary approach employing electron diffraction, solid-state NMR spectroscopy, and theoretical calculations-structural characterization of a carbon nitride polymer. Chem. Eur. J. 2007, 13:4969.
184. Sehnert J., Baerwinkel K., Senker J. Ab initio calculation of solid-state NMR spectra for different triazine and heptazine based structure proposals of g-C3N4. J. Phys. Chem. B 2007, 111:10671.
185. 13C NMR, IR, and X-ray crystallographic characterization of selected arylboronic acids and their catechol cyclic esters. Magn. Reson. Chem. 2012, 50:388.
186. Dudenko D., Kiersnowski A., Shu J., Pisula W., Sebastiani D., Spiess H.W., Ryan Hansen M. A strategy for revealing the packing in semicrystalline π-conjugated polymers: crystal structure of bulk poly-3-hexyl-thiophene (P3HT). Angew. Chem. Int. Ed. Engl. 2012, 51:11068.
187. Schmidt M., Wittmann J.J., Kress R., Schneider D., Steuernagel S., Schmidt H.-W., Senker J. Crystal structure of a highly efficient clarifying agent for isotactic polypropylene. Cryst. Growth Des. 2012, 12:2543.
188. 13C DQ solid-state NMR spectroscopy. Chem. Commun. 2013, 49:267.
189. 1H complexation-induced chemical shifts. Phys. Chem. Chem. Phys. 2008, 10:3857.
190. Brunklaus G., Koch A., Sebastiani D., Spiess H.W. Selectivity of guest-host interactions in self-assembled hydrogen-bonded nanostructures observed by NMR. Phys. Chem. Chem. Phys. 2007, 9:4545.
191. Filip X., Grosu I.-G., Miclaus M., Filip C. NMR crystallography methods to probe complex hydrogen bonding networks: application to structure elucidation of anhydrous quercetin. CrystEngComm 2013, 15:4131.
192. Dudenko D.V., Yates J.R., Harris K.D.M., Brown S.P. An NMR crystallography DFT-D approach to analyse the role of intermolecular hydrogen bonding and π-π interactions in driving cocrystallisation of indomethacin and nicotinamide. CrystEngComm 2013, 15:8797.
193. Mafra L., Santos S.M., Siegel R., Alves I., Paz F.A.A., Dudenko D., Spiess H.W. Packing interactions in hydrated and anhydrous forms of the antibiotic ciprofloxacin: a solid-state NMR, X-ray diffraction, and computer simulation study. J. Am. Chem. Soc. 2012, 134:71.
194. Chierotti M.R., Gobetto R. NMR crystallography: the use of dipolar interactions in polymorph and co-crystal investigation. CrystEngComm 2013, 15:8599.
195. Gorelik T., Matveeva G., Kolb U., Schleuß T., Kilbinger A.F.M., van de Streek J., Bohle A., Brunklaus G. H-bonding schemes of di- and tri-p-benzamides assessed by a combination of electron diffraction, X-ray powder diffraction and solid-state NMR. CrystEngComm 2010, 12:1824.
196. Rees G.J., Day S.P., Lari A., Howes A.P., Iuga D., Pitak M.B., Coles S.J., Threlfall T.L., Light M.E., Smith M.E., Quigley D., Wallis J.D., Hanna J.V. A multinuclear solid state NMR, density functional theory and X-ray diffraction study of hydrogen bonding in Group I hydrogen dibenzoates. CrystEngComm 2013, 15:8823.
197. 15N CP-MAS NMR and the structural factors influencing intermolecular Au···N interactions. Inorg. Chem. 2011, 50:1265.
198. 51V solid-state NMR spectroscopy for vanadium-o-dioxolene complexes. CrystEngComm 2013, 15:8776.
199. Knight F.R., Randall R.A.M., Athukorala Arachchige K.S., Wakefield L., Griffin J.M., Ashbrook S.E., Bühl M., Slawin A.M.Z., Woollins J.D. Noncovalent interactions in peri-substituted chalconium acenaphthene and naphthalene salts: a combined experimental, crystallographic, computational, and solid-state NMR study. Inorg. Chem. 2012, 51:11087.