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  • Inorganic Chemistry  (8)
  • Gas-phase structure  (3)
  • electron diffraction  (3)
  • 1995-1999  (9)
  • 1985-1989  (2)
  • 1
    Electronic Resource
    Electronic Resource
    Thermal Conversion of closo-1,2-(SiMe3)2-1,2-C2B4H4 to closo-1,6-(SiMe3)2-1,6-C2B4H4: Structure Determination by Ab Initio Calculations, Gas-Phase Electron Diffraction, and Low-Temperature X-Ray Diffraction (1997)
    Weinheim : Wiley-Blackwell
    Chemistry - A European Journal 3 (1997), S. 1059-1063 
    Details
    ISSN: 0947-6539
    Keywords: ab initio calculations ; carboranes ; electron diffraction ; rearrangements ; structure elucidation ; Chemistry ; General Chemistry
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: closo-1,2-(SiMe3)2-1,2-C2B4H4 undergoes thermal conversion to 1,6-(SiMe3)2-1,6-C2B4H4. The reaction pathway was monitored by 11B NMR spectroscopy. The structures of the 1,2- and 1,6-isomers were optimized at the HF/6-31 G* ab initio level. Gas-phase electron diffraction studies for both isomers are reported, as well as low-temperature X-ray crystal structure determinations. Comparison of calculated structural data with the data obtained experimentally shows good agreement between theory and experiment.
    Additional Material: 6 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/chem.19970030712
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  • 2
    Electronic Resource
    Electronic Resource
    Beiträge zur Chemie der Schwefelhalogenide. 8. Trifluormethylbromsulfan - Gasphasenstruktur und Normalkoordinatenanalyse (1985)
    Weinheim : Wiley-Blackwell
    Zeitschrift für anorganische Chemie 531 (1985), S. 31-40 
    Details
    ISSN: 0044-2313
    Keywords: Chemistry ; Inorganic Chemistry
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Description / Table of Contents: Contributions to the Chemistry of Sulfur Halides. 8. Trifluoromethylbromosulfan - Gas Phase Structure and Normal Coordinate AnalysisAn improved method to prepare CF3SBr is reported. An electron-diffraction measurement has been carried out and the following molecular parameter are obtained (rα° values in Å and degree): C—F = 1.331(3), C—S = 1.814(6), S—Br = 2.162(6), CSBr = 99.4(3), FCF = 108.7(9), Tilt = 5.5(5).A reassignment of the vibrational frequencies based on IR-matrix and Raman measurements is given and the valence force constants of CF3SBr are calculated.
    Notes: Es wird über ein verbessertes Verfahren zur Darstellung von CF3SB1 und die Bestimmung der Molekülstruktur durch Elektronenbeugung berichtet. Folgende Parameter werden erhalten (rα°-Werte in Å und Grad): C—F = 1,331(3), C—S = 1,814(6), S—Br = 2,162(6), CSBr = 99,4(3), FCF = 108,7(9), Tilt = 5,5(5).Auf Grund von IR-Matrix- und Raman-Messungen erfolgt eine Neuzuordnung der Schwingungsfrequenzen, die durch eine Normalkoordinatenanalyse unterstützt wird.
    Additional Material: 3 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/zaac.19855311206
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  • 3
    Electronic Resource
    Electronic Resource
    Perhalogenierte 1,2,3,5-Dithiadiazolium-Salze und 1,2,3,5-Dithiadiazole (1985)
    Weinheim : Wiley-Blackwell
    Berichte der deutschen chemischen Gesellschaft 118 (1985), S. 3781-3804 
    Details
    ISSN: 0009-2940
    Keywords: Chemistry ; Inorganic Chemistry
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Description / Table of Contents: Perhalogenated 1,2,3,5-Dithiadiazolium Salts and 1,2,3,5-DithiadiazolesSyntheses of the perhalogenated 1,2,3,5-dithiadiazolium salts FCN2S2+Cl- (5) (by methathesis from ClCN2S2+Cl- with AgF2), FCN2S2+AsF6- (5a) (from 5 and AgAsF6), CF3CN2S2+Cl (11) (from CF3CN and S3N3Cl3 in liquid SO2 (in this reaction the by-products S5N5+Cl4- (9), S4N4O2 (10), CF3CN3S2Cl2 (11a), and CF3CN4S3+S3N3O4- (12) are isolated, too), and BrCN2S2+Cl- (15) (from 13c and SO2Cl2) are reported. By reduction of XCN2S2+ (Cl, Br)- with Zn in liquid SO2 the corresponding radicals XCN2S2· (13a - d, X = F, Cl, Br, CF3) are formed in high yields. These radicals are diamagnetic in the solid state. From 13b and d and their corresponding chlorides distinct compounds of the composition (XCN2S2)3Cl (16a, b, X = Cl, CF3) are obtained, while in the reaction of 13b with ClCN2S2+SbCl6 only reduction of the anion under formation of (ClCN2S2+)2SbCl52- (17) occurs. Structures of 13d and 16b were determined by X-ray-, of 13d also by electron-diffraction in the vapour phase. In order to understand the observed structures and ESR spectra of 13, model calculations by the MNDO method were performed for the RCN2S2-system and also for possible dimers there of.
    Notes: Synthesen der perhalogenierten 1,2,3,5-Dithiadiazolium-Salze FCN2S2+Cl- (5) (durch Metathese aus ClCN2S2+Cl- mit AgF2), FCN2S2+AsF6- (5a) (aus 5 und AgAsF6), CF3CN2S2+Cl- (11) (aus CF3CN und S3N3Cl3 in fl. SO2 (bei dieser Reaktion werden als Nebenprodukte u.a. S5N5+FeCl4- (9), S4N4O2 (10), CF3CN3S2Cl2 (11a) und CF3CN4S3+S3N3O4- (12) isoliert) und BrCN2S2+Cl- (15) (aus 13c und SO2Cl2) werden mitgeteilt. Durch Reduktion von XCN2S2+(Cl, Br)- mit Zn in fl. SO2 entstehen die entsprechenden Radikale XCN2S2· (13a-d, X = F, Cl, Br, CF3) in hohen Ausbeuten. Diese Radikale sind im festen Zustand diamagnetisch. Durch Umsetzung von 13b und d mit den ihnen zugrunde liegenden Chloriden lassen sich definierte Verbindungen der Zusammensetzung (XCN2S2)3Cl (16a, b, X = Cl, CF3) erhalten. Bei der Umsetzung von ClCN2S2+SbCl6- mit 13b erfolgt dagegen Reduktion des Anions unter Bildung von (ClCN2S2+)2 SbCl52- (17). Die Strukturen von 13d und 16b wurden durch Röntgen-, die von 13d außerdem durch Elektronenbeugung in der Gasphase bestimmt. Zum Verständnis der gefundenen Strukturen und der gemessenen ESR-Spektren von 13 wurden Modellrechnungen nach der MNDO-Methode an dem RCN2S2-System sowie an den möglichen Dimeren von 13 durchgeführt.
    Additional Material: 8 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/cber.19851180930
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  • 4
    Electronic Resource
    Electronic Resource
    Structure and Conformation of Bis(trifluoromethylthio)methane, CH2(SCF3)2 (1995)
    Weinheim : Wiley-Blackwell
    Berichte der deutschen chemischen Gesellschaft 128 (1995), S. 461-464 
    Details
    ISSN: 0009-2940
    Keywords: Bis(trifluoromethylthio)methane ; Gas-phase structure ; Conformational properties ; Electron diffraction ; Calculations, ab initio ; Chemistry ; Inorganic Chemistry
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: The geometric structure and conformational properties of bis(trifluoromethylthio)methane, CH2(SCF3)2' were determined by gas electron diffraction. The main conformer (70 ± 15%) possesses C2 symmetry with dihedral angles Φ(SCSC) = 79.1(10)°. The second conformer possesses C1 symmetry. The following skeletal geometric parameters (distances ra [pm] and angles 〈α[°] with 3-σ uncertainties) were obtained: C—S 183.6(3), S—CF3, 179.3(3), S—C—S 112.1(6), and C—S—C 98.2(10). The geometric structures and relative conformational stabilities were well reproduced by ab initio calculations at the HF/3-21G* level.
    Additional Material: 3 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/cber.19951280505
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  • 5
    Electronic Resource
    Electronic Resource
    1,3-Di-tert-butyl-2,2,4,4-tetrahalocyclodisilazanes - Synthesis, X-ray Crystal and Gas-Phase Structures (1997)
    Weinheim : Wiley-Blackwell
    Berichte der deutschen chemischen Gesellschaft 130 (1997), S. 835-837 
    Details
    ISSN: 0009-2940
    Keywords: Cyclodisilazanes ; 1,3-Di-tert-butyl-2,2,4,4-tetrafluorocyclodisilazane ; 1,3-Di-tert-butyl-2,2,4,4-tetrachlorocyclodisilazane ; Structure elucidation ; Electron diffraction ; Chemistry ; Inorganic Chemistry
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: The syntheses of 1,3-di-tert-butyl-2,2,4,4-tetrachlorocyclodisilazane (3) and of di-tert-butyl-2,2,4,4-tetrafluorocyclodisilazane (4) are reported. The X-ray crystal structure of 3 and the electron-diffraction gas-phase structure of 4 have been determined. Both cyclodisilazanes possess planar four-membered rings and nearly planar configurations at the nitrogen atoms. The Si-N bond lengths are 171.1(1) pm and 170.6(3) pm and the Si⃛Si transannular distances 245.0(1) and 241.3(13) pm in 3 and 4, respectively.
    Additional Material: 4 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/cber.19971300704
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  • 6
    Electronic Resource
    Electronic Resource
    The Gas-Phase Structure of 1-Trifluoromethylthio-1,2,2-trifluoroethene, CF3SC(F)=CF2 (1995)
    Weinheim : Wiley-Blackwell
    Berichte der deutschen chemischen Gesellschaft 128 (1995), S. 803-805 
    Details
    ISSN: 0009-2940
    Keywords: Trifluorotrifiuoromethylthioethene ; Gas-phase structure ; Electron diffraction ; Chemistry ; Inorganic Chemistry
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: The molecular structure of 1-trifluoromethylthio-1,2,2-trifluoroethene, CF3SC(F) = CF2, was determined by gas electron diffraction (GED) and ab initio calculations (HF/3-21G*). The S - CF3 bond is oriented nearly perpendicular to the ethene plane with Φ(C = C-S-C) = 96.9(12)°. This orientation implies that the p-shaped sulfur lone pair is perpendicular to the ethene π orbitals. The following skeletal bond lengths (ra in Å) and angles (χ α in °) were obtained (error limits are 30 values): C = C = 1.302(19) Å, C(sp2) - S = 1.719(9) Å, S—C(sp3) = 1.820(10) Å, C = C—S = 120.0(9)°, and C—S—C = 101.7(7)°. The experimental geometric parameters were reproduced reasonably well by the ab initio method.
    Additional Material: 3 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/cber.19951280811
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  • 7
    Electronic Resource
    Electronic Resource
    The Gas-Phase Structure of Trifluoromethyl Vinyl Sulfide, CF3SC(H)=CH2Dedicated to Prof. Dr. mult. Dr. h.c. Alois Haas on the occasion of his 65th birthday. (1997)
    Weinheim : Wiley-Blackwell
    Berichte der deutschen chemischen Gesellschaft 130 (1997), S. 131-134 
    Details
    ISSN: 0009-2940
    Keywords: Trifluoromethyl vinyl sulfide ; Gas-phase structure ; Electron diffraction ; Chemistry ; Inorganic Chemistry
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: The geometric structure of trifluoromethyl vinyl sulfide, CF3SC(H)=CH2, was determined by gas electron diffraction and ab initio calculations (HF/3-21G* and MP2/6-31G*). A single conformer with a dihedral angle φ(C=C-S-C) = 129(4)° is present. The conformational properties are compared to those of the parent compound, CH3SC(H)=CH2, and of the perfluorinated species CF3SC(F)=CF2.
    Additional Material: 3 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/cber.19971300122
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  • 8
    Electronic Resource
    Electronic Resource
    Structure of O-Methyl-N,N-bis(trifluoromethyl)hydroxylamine, (CF3)2NOCH3 (1996)
    Weinheim : Wiley-Blackwell
    Berichte der deutschen chemischen Gesellschaft 129 (1996), S. 653-656 
    Details
    ISSN: 0009-2940
    Keywords: Hydroxylamine, O-methyl-N,N-bis(trifluoromethyl)-, gas-phase structure of ; Electron diffraction ; Calculations, ab initio ; Chemistry ; Inorganic Chemistry
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: The molecular structure of (CF3)2NOCH3 was determined by gas electron diffraction. The molecular intensities were reproduced by use of a single conformation with syn orientation of the O-CH3 group relative to the nitrogen lone pair. This was confirmed by ab initio calculations (HF/3-21G(*), polarization functions only on nitrogen, and MP2/6-31G*). The observed structure demonstrates that the generalized anomeric effect is of minor importance to this compound. The following skeletal geometric parameters (bond lengths [pm] and angles [°] with 3-s̰ uncertainties) were derived: N-C 142.9(7), N-O 142(3), O-C 145(3), CNC 118.0(9), CNO 108.1(17), and NOC 109.4(17). The experimental structure is well reproduced by the ab initio calculations.
    Additional Material: 3 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/cber.19961290610
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  • 9
    Electronic Resource
    Electronic Resource
    Trifluoroethylene Sultone: Structure and ChemistryDedicated to Professor Herbert W. Roesky on the Occasion of his 60th Birthday (1995)
    Weinheim : Wiley-Blackwell
    Zeitschrift für anorganische Chemie 621 (1995), S. 1849-1855 
    Details
    ISSN: 0044-2313
    Keywords: Trifluoroethylene Sultone ; 3,4,4-Trifluoro-1,2-oxathietane-2,2-dioxide ; Gas Electron Diffraction ; Structure ; Chemistry ; Inorganic Chemistry
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Description / Table of Contents: Trifluorethylensulton: Struktur und ChemieDie Struktur des Trifluorethylensultons (1) (3,4,4-Trifluor-1,2-oxathietan-2,2-dioxid) wurde durch Elektronenbeugung in der Gasphase bestimmt. Der viergliedrige Ring ist planar. Folgende Parameter (ra Abstände und ∠α-Winkel mit der Fehlergrenze von 3σ) wurden erhalten: C—O = 1,41 Å (ass), C—C = 1,541(18) Å, S—O = 1,652(5) Å, S—C = 1,822(8) Å, S—C—C = 86,2(15)°, C—C—O = 97,1(28)°, C—O—S = 97,5(21)° und O—S—C = 79,1(8)°. Neue spektroskopische Daten (IR, NMR) für 1, sein acyclisches Isomer FSO2CFHC(O)F (2), und das Anhydrid FSO2OSO2CFHC(O)F (3) werden mitgeteilt. Neue Ester mit der Fluorsulfonyl-Funktion, FSO2CFHC(O)OCH2CF3 (4), FSO2CFHC(O)OCH2CH = CH2 (5), und (FSO2CFHC(O)OCH2CH—CH2—)n (6) wurden dargestellt und charakterisiert.
    Notes: The gas phase structure of trifluoroethylene sultone, (1) (3,4,4-trifluoro-1,2-oxathietane-2,2-dioxide) was determined by gas electron diffraction, and the four-membered ring was found to be planar. The following ring parameters (ra distances and ∠α angles with 3σ uncertainties) were derived in the electron diffraction analysis: C—O = 1.41 Å (ass.), C—C = 1.541(18) Å, S—O = 1.652(5) Å, S—C = 1.822(8) Å, S—C—C = 86.2(15)°, C—C—O = 97.1(28)°, C—O—S = 97.5(21)°, and O—S—C = 79.1(8)°. New spectral data (IR, NMR) of 1, its acyclic isomer FSO2CFHC(O)F (2), and the related anhydride, FSO2OSO2CFHC(O)F (3), are reported. New esters containing the fluorosulfonyl function, FSO2CFHC(O)OCH2CF3 (4), FSO2CFHC(O)OCH2CH = CH2 (5), and (FSO2CFHC(O)OCH2CH—CH2—)n (6) have been prepared and characterized.
    Additional Material: 2 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/zaac.19956211106
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  • 10
    Electronic Resource
    Electronic Resource
    Synthesis and Gas-Phase Structure of Perfluoro(2,4-dimethyl-3-oxa-2,4-diazapentane), (CF3)2N—O—N(CF3)2 (1997)
    Weinheim : Wiley-Blackwell
    Angewandte Chemie International Edition in English 36 (1997), S. 1518-1519 
    Details
    ISSN: 0570-0833
    Keywords: electron diffraction ; fluorine ; nitrogen ; structure ; elucidation ; Chemistry ; General Chemistry
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Additional Material: 2 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/anie.199715181
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