Search results for "Carbon-13 NMR"

ChemInform Abstract: Mixed Group 14-Group 14 Bonds. Part 7. An Incremental System for Estimating 13C NMR Chemical Shifts of Arylated Group 14 Compoun…

2010

13C NMR, 1H NMR and IR spectra of a series of monochloroesters of aliphatic short chain carboxylic acids

1981

Abstract 13 C chemical shifts for 14 isomeric monochloroesters of aliphatic carboxylic acids from propanoic acid to hexanoic acid have been determined. Comparisons are made with the literature values for methyl monochloro-octanoate isomers. Substituent effects for all positions are given. Characteristic IR absorption bands are presented and comparisons are made with regard to the isomeric structure. Connections are suggested between observed trends in IR absorption frequencies and some “abnormal” chlorine substituent effects on 13 C chemical shifts. 1 H NMR spectra of these compounds are considered.

Prediction of the carbon-13 NMR chemical shifts of polysubstituted benzenes with homogeneous substituents

1991

A new incremental scheme for the calculation of the 13C NMR chemical shifts in polysubstituted benzenes with homogeneous substituents was derived and applied to spectral prediction for C6XnH6−n where XCH3, C2H5, i-C3H7, CF3, F, Cl, Br, COOH. Owing to the use of only two-particle increments the procedure is simple enough to be carried out on hand calculators, and gives complete agreement with experimental values within a few tenths of a ppm in all cases compared (76 compounds). The 13C NMR chemical shift was predicted for hexaethylbenzene with a good fit to the experiment value, and also for 20 unmeasured compounds. The present scheme can be used as an algorithm in structure-searching progra…

NMR crystallography of 2-Acylamino-6-[1H]pyridones: solid state NMR, GIPAW computational, and single crystal X-ray diffraction studies

2011

Abstract 2-Acylamino-6-[1H]-pyridones [acyl = RCO, where R = methyl (1), ethyl (2), iso-propyl (3), tert-butyl (4), and 1-adamantyl (5)] have been synthesized and characterized by NMR spectroscopy. From three congeners, 2, 3 and 5, also single crystal X-ray structures have been solved. For these derivatives GIPAW calculations acts as a “bridge” between solid-state NMR data and calculated chemical shifts based on X-ray determined geometry. In crystals all three compounds exist as pyridone tautomers possessing similar six-membered ring structure stabilized by intramolecular C O⋯HN hydrogen bond. Theoretical GIPAW calculated and experimental 13C and 15N CPMAS NMR shifts are in excellent agreem…

NMR spectral and X-ray structural investigation of 1,3-bis(2-quinolyl)-2-(p-chlorophenyl)-2-propanol

2000

Abstract 1,3-Bis(2-quinolyl)-2-(p-chlorophenyl)-2-propanol (BQCP) has been prepared and characterised by 1H, 13C, 15N NMR spectral and X-ray structural parameters. The methylene protons of BQCP are diastereotopic in solution (CDCl3) as revealed by 1H NMR. In crystalline state there exists an intramolecular hydrogen bond O–H⋯N with one of two nitrogen atoms in BQCP. Variable temperature 1H NMR and PFG 1H, 15N HMBC runs show that in solution BQCP shows C2v-symmetry (both CH2-2-quinolyl fragments are equivalent) in NMR-time scale due to a fast exchange of the hydrogen bond from one nitrogen to the other even at 223 K.

Organometallic complexes with biological molecules: XII. Solid-state and solution studies on dialkyltin(IV)- and trialkyltin(IV)-thiaminepyrophosphat…

1999

Dialkyltin(IV) and trialkyltin(IV) derivatives of the coenzyme thiaminepyrophosphate (H2TPP) have been synthesized with general formula R2Sn(HTPP)2·nH2O (Alk = Me, n = 2; Alk = Bu, n = 4) and R3SnHTPP·nH2O (R=Me, n = 2; R = Bu, n = 1), respectively. The solid-state structure of the complexes has been investigated through infrared and Mossbauer spectroscopy. The infrared data suggest the involvement of only phosphate oxygen atoms in the coordination of both dialkyl- and trialkyl-tin(IV) moieties, with phosphate anions behaving as monoanionic bidentate bridging or chelating groups, with the tin(IV) involved in six- and five-fold coordination geometries, respectively, in R2Sn(HTPP)2·nH2O (R = …

GIAO/DFT 13C NMR Chemical Shifts of 1,3,4-Thiadiazoles

2007

1 H, 13 C and 15 N NMR spectra of 2-acetylamino-1,3,4-thiadiazole and its 5-substituted derivatives have been measured and assigned based on reference data, as well as homo- and heteronuclear 2 D NMR experiments. In addition, the GIAO/DFT approach at the B3LYP level of theory using the 6-311G basis set was used to calculate the 13 C NMR chemical shifts. Although this method gives reliable results for 2-arylhydrazones of 1,3-diphenylpropanetrione, 2-phenacylpyridines, (Z)-2-(2-hydroxy-2-phenylvinyl)pyridines, 4-fluoroanilines, (1Z,3Z)-1,4-di(pyridin-2-yl)buta-1,3-dienediols and their tautomeric forms, the calculated chemical shifts for the 1,3,4-thiadiazoles studied are less satisfactory. Pr…

Herstellung und 13 C‐NMR‐Spektroskopie isomerer 1,4‐Heterophosphorinanium‐Salze

1978

Die quartaren Diallylphosphonium-Salze 1–8 werden mit Natronlauge, Natriumhyrogensulfid. Ammoniak oder prim. Aminen zu den 1,4-Oxa- (9–14), 1,4-Thia- (15–21) und 1,4-Azaphosphorinanium-Salzen (22–36) umgesetzt. Die Konformation bzw. Konfiguration der in den meisten Fallen als Isomerengemische anfallenden Salze 9–36 wird 1H- bzw. 13C-NMR-spektroskopisch untersucht. Eine Abhangigkeit von der geometrischen Anordnung sowohl der 4JPH- als auch der vicinalen3JPC-Kopplungskonstanten konnte bei diesen nicht gespannten 1,4-Diheterocylohexanen festgestellt werden. Synthesis and 13C NMR Spectra of Isomeric 1,4-Heterophosphorinanium Salts The phosphonium salts 1–8 react with aqueous sodium hydroxide, s…

Imidotungsten(VI) complexes with chelating amino and imino phenolates

2011

The reaction of WOCl(4) with 2,4-di-tert-butyl-6-((isopropylamino)methyl)phenol followed by the reaction with phenyl isocyanate leads to the formation of imidotungsten(VI) complex [W(NPh)Cl(3)(OC(6)H(3)(CH(2)NH-i-Pr)-2-t-Bu(2)-4,6)] 4 with a chelating aminophenolate ligand. When the same procedure was applied using aminophenols with bulkier substituents in the amino group, the final product was an unexpected Schiff-base complex [W(NPh)Cl(3)(OC(6)H(3)(CH=NPh)-2-t-Bu(2)-4,6)] 5, where the ligand is derived from 2,4-di-tert-butyl-6-((phenylimino)methyl)phenol. Complex 5 is also formed in the thermal degradation of 4. On the whole, 5 appears to be formed by a disproportionation of intermediate …

Cyclooctadienine — hoch gespannte C 8 H 8 ‐Kohlenwasserstoffe

1985

Mit Hilfe der MNDO-Methode werden die energiearmsten Konformationen der vier strukturisomeren Cyclooctadienine 1–4 berechnet. Aus ihren Bildungswarmen ΔHf konnen durch Bezug zu den Cyclooctatrienen 5 und 6 die geometrischen Ringspannungen Eg abgeschatzt werden. Als experimentelle Sonde fur die Ringspannung dienen die UV-, IR (Raman)- und 13C-NMR-Spektren. Cyclooctadienynes — Highly Strained C8H8-Hydrocarbons Applying the MNDO-method the conformations with lowest energy of the isomeric cyclooctadienynes 1–4 are calculated. The geometrical ring strains Eg can be evaluated from the enthalpies of formation ΔHf in relation to the cyclooctatrienes 5 and 6. UV, IR (Raman) and 13C NMR spectra serve…