We report a strategy for structure determination of organic materials in which complete solid-state nuclear magnetic resonance (NMR) spectral data is utilized within the context of structure determination from powder X-ray diffraction (XRD) data. Following determination of the crystal structure from powder XRD data, first-principles density functional theory-based techniques within the GIPAW ap...

Transition metal hydrides are of great interest in chemistry because of their reactivity and their potential use as catalysts for hydrogenation. Among other available techniques, structural properties in transition metal (TM) complexes are often probed by NMR spectroscopy. In this paper we will show that it is possible to establish a viable methodological strategy in the context of density func...

A protocol for high-quality structure determination based on G-matrix Fourier transform (GFT) NMR is presented. Five through-bond chemical shift correlation experiments providing 4D and 5D spectral information at high digital resolution are performed for resonance assignment. These are combined with a newly implemented (4,3)D GFT NOESY experiment which encodes information of 4D 15N/15N-, 13C(al...

Singlet state structures of small, cyclic hydrocarbons which can result from the addition of molecular dicarbon (C2) to ethyne (HC≡CH) or ethene (H2C=CH2) have been calculated (B3LYP/6311+G(d,p) level of theory), and were found to contain carbene centres. Some structures of analogous boranes (replacement of the carbene centers by BH fragments) were also calculated. The computation of NMR parame...

lycium species is a popular medicinal plant in the traditional chinese medicine and lycium ruthenicum is a native medicinal plant of iran. lycium genus has several biologically important properties too. investigation of chemical composition of ethyl acetate extract of this plant is the goal of this study. two coumarins (scopoletin and sculetin) and methyl-2-hydroxy-4-undecanoxy-trans-cinamate w...

Six novel chloro-containing 1-aryl-3-oxypyrazoles TMa-TMf with an oximino ester or an oximino amide moiety were prepared by the reaction of 1-aryl-1H-pyrazol-3-ols with benzyl bromide. Their structures were characterized by 1H-NMR, 13C-NMR, IR, MS, and elemental analysis. A preliminary in vitro bioassay indicated that compounds TMa, TMe and TMf displayed excellent fungicidal activity against Rh...

Thirty three compounds were obtained from the bulbs of Urginea maritima (Liliaceae). The compounds were identified by means of fast atom bombardment mass spectrometry (FAB-MS), nuclear magnetic resonance (1H-NMR), (13C-NMR), nuclear overhauser effects (NOE) and two dimensional (2D) NMR. Ten of them were new natural compounds. Nine were bufadienolides and only one was lignan in these compounds.

By simply heating mixtures of alpha-cyclodextrins and dumbbell-like poly(ethylene glycol) derivatives at 120 degrees C, polyrotaxanes form spontaneously via reversible chain exchange between acylhydrazone bonds, which have been proven by analyses of diffusion-ordered NMR, WAXD, 1H NMR, solid-state 13C CP/MAS NMR, DSC and UV-Vis together.

Further purification of the apolar extracts of the sponge Plakinastrella mamillaris, afforded a new oxygenated polyketide named gracilioether K, together with the previously isolated gracilioethers E-G and gracilioethers I and J. The structure of the new compound has been elucidated by extensive NMR (1H and 13C, COSY, HSQC, HMBC, and ROESY) and ESI-MS analysis. With the exception of gracilioeth...