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Powell C J, Jablonski A, Tilinin I S, Tanuma S and Penn D R 1999 Surface sensitivity of Auger-electron spectroscopy and x-ray photoelectron spectroscopy J. Eiectron Spec. Reiat. Phenom. 98-9 1... 

Vartanian V H, Anderson J S and Laude D A 1995 Advances in trapped ion cells for Fourier transform ion cyclotron resonance mass spectrometry Mass Spec. Rev. 41 1-19... 

The principle of applying fuzzy logic to matching of spectra is that, given a sample spectrum and a collection of reference spectra, in a first step the reference spectra are unified and fuzzed, i.e., around each characteristic line at a certain wavenumber k, a certain fuzzy interval [/ o - Ak, + Afe] is laid. The resulting fuzzy set is then intersected with the crisp sample spectrum. A membership function analogous to the one in Figure 9-25 is applied. If a line of the sample spec-... 

These pairs of encoded structures and their (R spectra are used to ti ain a counterpropagation network (see Section 9.5.5). The two-layer netwoi k pi ocesses the structural information in its upper part and the spectral information in its lower part. Thus the network learns the correlation between the structures and their (R spec tra. This prnciedine is shown in Figine 10.2-8. 

Gaseous H CI has a strong absorption band centered at about X = 3.40 X 10 m in the infrared portion of the electromagnetic radiation spec-tmm. On the assumption that D bonds to Cl with the same str ength that H does, predict the frequency of vibration in Hz and rad of D CI. 

From these results it appears that the 5-position of thiazole is two to three more reactive than the 4-position, that methylation in the 2-position enhances the rate of nitration by a factor of 15 in the 5-position and of 8 in the 4-position, that this last factor is 10 and 14 for 2-Et and 2-t-Bu groups, respectively. Asato (374) and Dou (375) arrived at the same figure for the orientation of the nitration of 2-methyl and 2-propylthiazole Asato used nitronium fluoroborate and the dinitrogen tetroxide-boron trifluoride complex at room temperature, and Dou used sulfonitric acid at 70°C (Table T54). About the same proportion of 4-and 5-isomers was obtained in the nitration of 2-methoxythiazole by Friedmann (376). Recently, Katritzky et al. (377) presented the first kinetic studies of electrophilic substitution in thiazoles the nitration of thiazoles and thiazolones (Table 1-55). The reaction was followed spec-trophotometrically and performed at different acidities by varying the... 

Writing the equation in the usual way directs too much attention to the atoms and not enough to the electrons We can remedy that by deleting any spec tator ions and by showing the unshared electron pairs and covalent bonds that are made and broken Both sodium hydroxide and sodium fluoride are com pletely ionized in water therefore Na" which ap pears on both sides of the equation is a spectator ion Hydrogen fluoride is a weak acid and exists as undissociated HF molecules in water... 

Most of the NMR spectra in this text were recorded on a spec... 

How many signals would you expect to find in the NMR spec... 

The —OH proton of a primary alcohol RCH2OH is vicinal to two protons and its sig nal would be expected to be split into a triplet Under certain conditions signal splitting of alcohol protons is observed but usually it is not Figure 13 21 presents the NMR spec trum of benzyl alcohol showing the methylene and hydroxyl protons as singlets at 8 4 7 and 2 5 respectively (The aromatic protons also appear as a singlet but that is because they all accidentally have the same chemical shift and so cannot split each other)... 

The most obvious feature of these C chemical shifts is that the closer the carbon is to the electronegative chlorine the more deshielded it is Peak assignments will not always be this easy but the correspondence with electronegativity is so pronounced that spec trum simulators are available that allow reliable prediction of chemical shifts from structural formulas These simulators are based on arithmetic formulas that combine experimentally derived chemical shift increments for the various structural units within a molecule... 

FIGURE 13 26 NMR spectra of 1 phenyl 1 pentanone (a) Normal spectrum (b) DEPT spec trum recorded using a pulse sequence in which CH3 and CH carbons appear as positive peaks CH2 carbons as negative peaks and carbons without any attached hydrogens are nulled... 

For a complete description of WebSpectra see pp 118-120 of the January 2001 issue of the Journal of Chemical Education Using the SDBS as the basis for student exercises in organic spec troscopy is described in the September 2001 issue of the Journal of Chemical Education pp 1208-1209... 

Many organic compounds such as lycopene are colored because their HOMO-LUMO energy gap is small enough that appears m the visible range of the spec trum All that is required for a compound to be colored however is that it possess some absorption m the visible range It often happens that a compound will have its k m the UV region but that the peak is broad and extends into the visible Absorption of the blue to violet components of visible light occurs and the compound appears yellow... 

Although GGMS is the most widely used ana lytical method that combines a chromatographic sep aration with the identification power of mass spectrometry it is not the only one Chemists have coupled mass spectrometers to most of the mstru ments that are used to separate mixtures Perhaps the ultimate is mass spectrometry/mass spectrome try (MS/MS) m which one mass spectrometer gener ates and separates the molecular ions of the components of a mixture and a second mass spec trometer examines their fragmentation patterns ... 

Understanding how molecules fragment upon electron impact permits a mass spec trum to be analyzed m sufficient detail to deduce the structure of an unknown compound Thousands of compounds of known structure have been examined by mass spectrome try and the fragmentation patterns that characterize different classes are well docu mented As various groups are covered m subsequent chapters aspects of their fragmentation behavior under conditions of electron impact will be descnbed... 

Section 13 21 Transitions between electronic energy levels involving electromagnetic radiation m the 200-800 nm range form the basis of UV VIS spec troscopy The absorption peaks tend to be broad but are often useful m indicating the presence of particular tt electron systems within a mole cule... 

Section 13 23 A compound s molecular formula gives information about the number of double bonds and rings it contains and is a useful complement to spec troscopic methods of structure determination... 

IR spectroscopy is an inherently faster method than NMR and an IR spectrum is a superposition of the spectra of the various conformations rather than an average of them When 1 2 dichloroethane is cooled below its freezing point the crystalline matenal gives an IR spectrum consistent with a single species that has a center of symmetry At room temperature the IR spec trum of liquid 1 2 dichloroethane retains the peaks present in the solid but includes new peaks as well Explain these observations... 

Mass Spectrometry The molecular ion peak is usually quite small m the mass spec trum of an alcohol A peak corresponding to loss of water is often evident Alcohols also fragment readily by a pathway m which the molecular ion loses an alkyl group from the... 

A certain compound has a molecular weight of 83 and contains nitrogen Its infrared spec trum contains a moderately strong peak at 2270 cm Its H and NMR spectra are shown in Figure 20 10 What is the structure of this compound" ... 

Upfield (Section 13 4) The high field region of an NMR spec trum A signal that is upfield with respect to another lies to Its right on the spectrum... 

NaCI by weight Spec. grav. I5°C. (59°F.) Freezing point ... 

In the process of performing a spectrophotometric determination of Ee, an analyst prepares a calibration curve using a single-beam spectrometer, such as a Spec-20. After preparing the calibration curve, the analyst drops the cuvette used for the method blank and the standards. The analyst acquires a new cuvette, measures the absorbance of the sample, and determines the %w/w Ee in the sample. Will the change in cuvette lead to a determinate error in the analysis Explain. 

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