Search results for "deuterochloroform"

showing 9 items of 9 documents

Complete basis set B3LYP NMR calculations of CDCl3solvent's water fine spectral details

2008

The assignment of singlet at 1.55 ppm and the 1:1:1 triplet at 1.519 ppm to H2O and HOD in the 400 MHz 1H NMR spectrum of CDCl3 solvent were supported by complete basis set (CBS) GIAO-B3LYP calculated chemical shift and the CBS B3LYP estimated 2J(D,H) spin–spin coupling constant (SSCC). The CBS fitting of B3LYP/cc-pCVxZ and B3LYP/pcJ-n predicted SSCC values, the accurate value of 2J(D,H) = − 1.082 ± 0.030 Hz of HOD in chloroform-d1 and the H/D isotopic shift of 0.0307(1) ppm were reported for the first time. The agreement between CBS B3LYP predicted chemical shift, spin–spin values and experiment was good. Copyright © 2008 John Wiley & Sons, Ltd.

Magnetic Resonance SpectroscopyAnalytical chemistrychemical shiftCBSComputational chemistryGeneral Materials ScienceSinglet statespin–spin coupling constantBasis setCoupling constantB3LYP‐NMRChemistryWaterGeneral ChemistryReference StandardsDeuteriumdeuterochloroformSolventcomplete basis setSSCCModels ChemicalIsotopic shiftHOD tripletSolventsProton NMRChloroformMagnetic Resonance in Chemistry
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CCDC 1044958: Experimental Crystal Structure Determination

2015

Related Article: Tiia-Riikka Tero, Kirsi Salorinne, Sami Malola, Hannu Häkkinen, Maija Nissinen|2015|CrystEngComm|17|8231|doi:10.1039/C5CE01144B

Space GroupCrystallography6121824-tetramethoxy-281420-tetramethyl-4101622-tetrakis((pyridin-3-yl)methoxy)calix(4)arene sesquikis(1245-tetrafluoro-36-diiodobenzene) deuterochloroform solvateCrystal SystemCrystal StructureCell ParametersExperimental 3D Coordinates
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CCDC 1569570: Experimental Crystal Structure Determination

2019

Related Article: Elena Prigorchenko, Sandra Kaabel, Triin Narva, Anastassia Baškir, Maria Fomitšenko, Jasper Adamson, Ivar Järving, Kari Rissanen, Toomas Tamm, Riina Aav|2019|Chem.Commun.|55|9307|doi:10.1039/C9CC04990H

Space GroupCrystallography1310121921283037394648-dodecaazatridecacyclo[46.6.1.1310.11219.12128.13037.13946.049.01318.02227.03136.04045.04954]hexacontane-555657585960-hexone deuterochloroform solvateCrystal SystemCrystal StructureCell ParametersExperimental 3D Coordinates
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CCDC 257240: Experimental Crystal Structure Determination

2005

Related Article: R.Guilard, C.P.Gros, J.-M.Barbe, E.Espinosa, F.Jerome, A.Tabard, J.-M.Latour, Jianguo Shao, Zhongping Ou, K.M.Kadish|2004|Inorg.Chem.|43|7441|doi:10.1021/ic049651c

Space GroupCrystallographyCrystal SystemCrystal StructureCell Parameters(mu~2~-18-bis(713-Diethyl-812-dimethyl-231718-tetraphenylcorrol-10-yl)biphenylene)-di-copper deuterochloroform solvateExperimental 3D Coordinates
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CCDC 646198: Experimental Crystal Structure Determination

2008

Related Article: T.Opatz, H.Kolshorn, J.Birnbacher, A.Schuffler, F.Deininger, T.Anke|2007|Eur.J.Org.Chem.|2007|5546|doi:10.1002/ejoc.200700555

Space GroupCrystallographyCrystal SystemCrystal StructureCell ParametersNeocreolophin deuterochloroform solvateExperimental 3D Coordinates
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CCDC 201513: Experimental Crystal Structure Determination

2003

Related Article: R.Gawinecki, B.Osmialowski, E.Kolehmainen, M.Nissinen|2000|J.Mol.Struct.|525|233|doi:10.1016/S0022-2860(00)00424-5

Space GroupCrystallography1-Methyl-12-dihydro-2-((p-nitrobenzoyl)methylene)quinoline deuterochloroform solvateCrystal SystemCrystal StructureCell ParametersExperimental 3D Coordinates
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CCDC 1044955: Experimental Crystal Structure Determination

2015

Related Article: Tiia-Riikka Tero, Kirsi Salorinne, Sami Malola, Hannu Häkkinen, Maija Nissinen|2015|CrystEngComm|17|8231|doi:10.1039/C5CE01144B

Space GroupCrystallography6121824-tetramethoxy-281420-tetramethyl-4101622-tetrakis((pyridin-4-yl)methoxy)calix(4)arene deuterochloroform solvateCrystal SystemCrystal StructureCell ParametersExperimental 3D Coordinates
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CCDC 224280: Experimental Crystal Structure Determination

2004

Related Article: J.Vicente, J.-A.Abad, R.Clemente, J.Lopez-Serrano, M.C.Ramirez de Arellano, P.G.Jones, D.Bautista|2003|Organometallics|22|4248|doi:10.1021/om0303552

Space GroupCrystallographyCrystal SystemCrystal StructureCell Parameters(NNN'N'-tetramethylethylenediamine)-(2-(2-triphenylphosphinideneamino)phenyl-12-bis(methoxycarbonyl)ethenyl)-palladium(ii) perchlorate deuterochloroform solvateExperimental 3D Coordinates
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CCDC 285999: Experimental Crystal Structure Determination

2006

Related Article: S.Amriou, Changsheng Wang, A.S.Batsanov, M.R.Bryce, D.F.Perepichka, E.Orti, R.Viruela, J.Vidal-Gancedo, C.Rovira|2006|Chem.-Eur.J.|12|3389|doi:10.1002/chem.200501326

Space GroupCrystallography27-bis(4-t-butylphenyl)-9-(45-dimethyl-13-dithiol-2-ylidene)fluorene deuterochloroform solvateCrystal SystemCrystal StructureCell ParametersExperimental 3D Coordinates
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