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Digitale Medien

Applications of molecular orbital theory to the interpretation of mass spectra. Prediction of primary fragmentation sites in organic molecules (1973)

Loew, Gilda ; Chadwick, Michael ; Smith, Dennis

Chichester : Wiley-Blackwell

Biological Mass Spectrometry 7 (1973), S. 1241-1251

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ISSN: 0030-493X

Schlagwort(e): Chemistry ; Analytical Chemistry and Spectroscopy

Quelle: Wiley InterScience Backfile Collection 1832-2000

Thema: Chemie und Pharmazie

Notizen: Semi-empirical molecular orbital calculations have been carried out on the steroidal hormone estrone, both as a neutral molecule and the corresponding positively charge molecular ion. These calculations provide estimates of bond densities and net atomic charges, factors deemed important in past correlations of observed mass spectra with molecular structure. Calculated net charges appear to be unrelated to fragmentation processes. Calculated bond densities of the ground state molecular ion of estrone allow prediction of gross features of fragmentation. Bond densities of excited electronic states of the molecular ion may provide a basis for finer distinction among sites of initial bond cleavage, which is information crucial to rationalization of subsequent fragmentation of the molecular ion.

Zusätzliches Material: 4 Tab.

Materialart: Digitale Medien

URL: http://dx.doi.org/10.1002/oms.1210071105

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Digitale Medien

NMR and theoretical (MNDO and Ab Initio) studies of lone-pair electron-π-electron interactions: The conformation of 9-methoxyfluorene (1987)

Bakke, Jan M. ; Rønneberg, Hanne ; Chadwick, Derek J.

Chichester : Wiley-Blackwell

Organic Magnetic Resonance 25 (1987), S. 251-255

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ISSN: 0749-1581

Schlagwort(e): 9-methoxyfluorene ; NMR ; MNDO ; ab intio calculations ; Chemistry ; Analytical Chemistry and Spectroscopy

Quelle: Wiley InterScience Backfile Collection 1832-2000

Thema: Chemie und Pharmazie

Notizen: The results of NMR investigations based on the heteronuclear 3J(CH3, H-9) coupling constant, the methyl group chemical shift, lanthanide-induced shifts and MNDO calculations indicate that 9-methoxyfluorene exists predominantly in the trans conformation in which the methyl group is oriented in an antiperiplanar relationship with respect to H-9. Previous experimental work on the 9-hydroxy analogue demonstrated a similar conformational preference, which is also indicated by the results of MNDO and ab initio calculations presented here. The origin of the preference probably lies in a repulsive interaction between the electrons of the aromatic π-systems and the lone-pair electrons of the hydroxyl or methoxyl oxygen.

Zusätzliches Material: 4 Ill.

Materialart: Digitale Medien

URL: http://dx.doi.org/10.1002/mrc.1260250315

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Digitale Medien

The Raman and infrared spectra of the dicyanoiodate (I) ion (1980)

Chadwick, B. M. ; Long, D. A. ; Qureshi, S. U.

Chichester [u.a.] : Wiley-Blackwell

Journal of Raman Spectroscopy 9 (1980), S. 1-4

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ISSN: 0377-0486

Schlagwort(e): Chemistry ; Analytical Chemistry and Spectroscopy

Quelle: Wiley InterScience Backfile Collection 1832-2000

Thema: Chemie und Pharmazie , Physik

Notizen: The interaction of iodine cyanide and cyanide in aqueous solution has been reinvestigated and it has been confirmed that a complex cyanide ion, the dicyanoiodate(I) ion [I(CN)2]- is formed. This ion has been isolated in the solid state for the first time, as its tetraphenylarsonium, tetraphenylphosphonium and caesium salts. Infrared and Raman spectroscopic studies of these salts are reported. These spectra are fully consistent with a linear centrosymmetric (D∞h) structure for the [I(CN)2]-ion. Assignments are made for six of the seven fundamentals of the [I(CN)2]-ion in the caesium salt.

Zusätzliches Material: 6 Ill.

Materialart: Digitale Medien

URL: http://dx.doi.org/10.1002/jrs.1250090103

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Digitale Medien

A new technique in matrix isolation spectroscopy: Infra-red and Raman spectra from the self-same matrix (1976)

Grzybowski, J. M. ; Carr, B. R. ; Chadwick, B. M. ; [weitere]

Chichester [u.a.] : Wiley-Blackwell

Journal of Raman Spectroscopy 4 (1976), S. 421-429

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ISSN: 0377-0486

Schlagwort(e): Chemistry ; Analytical Chemistry and Spectroscopy

Quelle: Wiley InterScience Backfile Collection 1832-2000

Thema: Chemie und Pharmazie , Physik

Notizen: The design of a single experimental system which allows for the first time, the acquisition of the infra-red and the Raman spectra from the self-same matrix is reported. To illustrate the performance of the system the infra-red and Raman spectra of the matrix systems ICN/N2 (M/S = 400) and S2Br2/Ar (M/S ⋍ 1000) are presented and discussed briefly.

Zusätzliches Material: 5 Ill.

Materialart: Digitale Medien

URL: http://dx.doi.org/10.1002/jrs.1250040411

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Digitale Medien

Raman and infrared spectra and structure of some caesium monohalocyanoiodate (I) salts, Cs[XICN] (X=Cl, Br or I) (1980)

Chadwick, B. M. ; Fawcett, V. ; Long, D. A. ; [weitere]

Chichester [u.a.] : Wiley-Blackwell

Journal of Raman Spectroscopy 9 (1980), S. 209-213

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ISSN: 0377-0486

Schlagwort(e): Chemistry ; Analytical Chemistry and Spectroscopy

Quelle: Wiley InterScience Backfile Collection 1832-2000

Thema: Chemie und Pharmazie , Physik

Notizen: The [I2CN]- ion, previously only known in aqueous solution, has been isolated as its caesium salt; and the previously unknown [BrICN]- ions [ClICN]- have been isolated as their caesium salts. The Raman and IR vibrational spectra of these three caesium salts have been investigated in detail and indicate that the halide ions coordinate to the I atom of ICN to form linear (C∞ν) [X - I - CN]- ions (X=I, Br or Cl), contained in a centrosymmetric unit cell. This C∞ν structure is supported by a normal coordinate analysis for the [IICN]- ion.

Zusätzliches Material: 5 Ill.

Materialart: Digitale Medien

URL: http://dx.doi.org/10.1002/jrs.1250090402

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