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SDBS includes 14700 1 H NMR spectra and 13000 13 C NMR spectra as well as FT-IR, Raman, ESR, and MS data. The data are stored and displayed as an image of the processed data. Annotation is achieved by a list of the chemical shifts correlated to letters which are also used to label a molecular line drawing.
If a spectrum of an unknown chemical compound is available, a reverse search can be carried out by entering the values of the chemical shift, frequency or mass of the peaks in the NMR, FT-IR or EI-MS spectrum respectively. This type of search affords all the chemical compounds in the database that have the entered spectral characteristics. [6]
This reagent can be used, e.g. in the reaction with carbon dioxide to prepare benzoic acid. [4] Other methods involve palladium-catalyzed coupling reactions , such as the Suzuki reaction . Bromobenzene is used as a precursor in the manufacture of phencyclidine .
Nuclear magnetic resonance crystallography (NMR crystallography) is a method which utilizes primarily NMR spectroscopy to determine the structure of solid materials on the atomic scale. Thus, solid-state NMR spectroscopy would be used primarily, possibly supplemented by quantum chemistry calculations (e.g. density functional theory ), [ 1 ...
Benzyl bromide is used in organic synthesis for the introduction of the benzyl groups when the less expensive benzyl chloride is insufficiently reactive. [6] [7] Benzylations are often achieved in the presence of catalytic amounts of sodium iodide, which generates the more reactive benzyl iodide in situ. [3]
4-Bromobenzaldehyde, or p-bromobenzaldehyde, is an organobromine compound with the formula BrC 6 H 4 CHO. It is one of three isomers of bromobenzaldehyde . [ 3 ] It displays reactivity characteristic of benzaldehyde and an aryl bromide .
Benzamide is an organic compound with the chemical formula of C 7 H 7 NO.It is the simplest amide derivative of benzoic acid.In powdered form, it appears as a white solid, while in crystalline form, it appears as colourless crystals. [5]
The difference between the chemical shift of a given nucleus in a diamagnetic vs. a paramagnetic environment is called the hyperfine shift.In solution the isotropic hyperfine chemical shift for nickelocene is −255 ppm, which is the difference between the observed shift (ca. −260 ppm) and the shift observed for a diamagnetic analogue ferrocene (ca. 5 ppm).