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  • 1
    Electronic Resource
    Electronic Resource
    The Electronic Structure of Phenylene and Naphthylene Bicyclobutanes. Photoelectron spectroscopy and model calculations (1981)
    New York, NY : Wiley-Blackwell
    Helvetica Chimica Acta 64 (1981), S. 1312-1321 
    Details
    ISSN: 0018-019X
    Keywords: Chemistry ; Organic Chemistry
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: The photoelectron (PE.) spectra of 1,2,3-methenoindane (2), 1,2,3-metheno-2,3-dihydro-1H-cyclopenta [b]naphthalene (3) and 1,2,3-metheno-2,3-dihydro-1H-phenalene (4) are investigated. The PE. spectrum of 1,3-methano-2,3-dihydrophenalene (7) is reported and compared with that of 4. The experimental results are analyzed in terms of empirical correlation diagrams and the results of semiempirical MINDO/3 and CNDO/S calculations. The analysis indicates that the strong impact of the bicyclobutylene group on the spectroscopic properties of the aromatic π-systems in 2, 3 and 4 is due to hyperconjugative interactions involving bicyclobutane Walsh orbitals.
    Additional Material: 6 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/hlca.19810640508
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  • 2
    Electronic Resource
    Electronic Resource
    Das Photoelektronenspektrum von 1,1-Diethoxy-3,3-bis(trifluormethyl)allen. Der Effekt von Trifluormethylgruppen auf kumulierte Systeme (1983)
    Weinheim : Wiley-Blackwell
    Berichte der deutschen chemischen Gesellschaft 116 (1983), S. 2888-2895 
    Details
    ISSN: 0009-2940
    Keywords: Chemistry ; Inorganic Chemistry
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Description / Table of Contents: The Photoelectron Spectrum of 1,1-Diethoxy-3,3-bis(trifluoromethyl)allene. The Effect of Trifluoromethyl Groups on Cumulative SystemsThe He(I) photoelectron(PE) spectra of 1,1-diethoxy-4,4,4-trifluoro-3-(trifluoromethyl)-1,2-butadiene [1,1-diethoxy-3,3-bis(trifluoromethyl)allene] (1), tetraethoxyallene (3), and tetrakis-(trifluoromethyl)allene (5) have been recorded. A comparison between the PE spectra of 1, 3, and 5 shows that the first band of 1 (8.93 eV) is due to an ionization from the diethoxyethylene fragment and the second band of 1 (11.0 eV) is due to ionization from the bis(trifluoromethyl)-ethylene fragment. The effect of CF3 groups has also been discussed by comparing the PE spectra of bis(trifluoromethyl)ketene (6) and bis(trifluoromethyl)thioketene (7) with the parent compounds. The interpretation is aided by comparing the measured ionization potentials with orbital energies derived from a MINDO/3 or MNDO calculation.
    Notes: Die He(I)-Photoelektronen(PE)-Spektren von 1,1-Diethoxy-4,4,4-trifluor-3-(trifluormethyl)-1,2-butadien [1,1-Diethoxy-3,3-bis(trifluormethyl)allen] (1), Tetraethoxyallen (3) und Tetrakis-(trifluormethyl)allen (5) wurden gemessen. Der Vergleich zwischen den PE-Spektren von 1, 3 und 5 zeigt, daß das 1. Ionisationspotential von 1 (8.93 eV) der Ionisation aus dem Diethoxyethylen-Fragment, das 2. Ionisationspotential von 1 (11.0 eV) der Ionisation aus dem Bis(trifluormethyl)ethylen-Fragment entspricht. Der Effekt der CF3-Gruppen wird zusätzlich anhand eines Vergleichs der PE-Spektren von Bis(trifluormethyl)keten (6) und Bis(trifluormethyl)thioketen (7) mit den unsubstituierten Verbindungen diskutiert. Die Interpretation erfolgt durch Vergleich zwischen den gemessenen Ionisationspotentialen und berechneten Orbitalenergien nach der MINDO/3-oder MNDO-Methode.
    Additional Material: 4 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/cber.19831160815
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  • 3
    Electronic Resource
    Electronic Resource
    The electronic structure of phosphorus cages with the nortricyclane skeleton. - Model calculations and photoelectron spectroscopic investigations (1983)
    Weinheim : Wiley-Blackwell
    Berichte der deutschen chemischen Gesellschaft 116 (1983), S. 2972-2982 
    Details
    ISSN: 0009-2940
    Keywords: Chemistry ; Inorganic Chemistry
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Description / Table of Contents: Die Elektronenstruktur von Phosphor-Verbindungen mit Nortricyclan-Struktur. - Modell-Rechnungen und PhotoelektronenspektrenDie unterschiedliche Reaktivität der Phosphor-Verbindungen P4[Si(CH3)2]3 (1) and P7(CH3)3 (2) wird anhand eines einfachen MO-Schemas diskutiert. Das MO-Schema basiert auf semiempirischen Rechnungen (MINDO/3, MNDO) und auf He(1)-photoelektronenspektroskopischen Untersuchungen an 1 und 2. Die Elektronenstruktur ähnlich gebauter Käfigverbindungen mit Nortricyclangerüst wie P73-, P4S3 und P7[Si(CH3)3]3 wird mit 1 und 2 verglichen.
    Notes: The different reactivity of P4[Si(CH3)2]3 (1) and P7(CH3)3 (2) is discussed in terms of a simple MO scheme. This scheme is based on semiempirical calculations (MINDO/3, MNDO) and on He(1) photoelectron spectroscopic investigations on 1 and 2. The electronic structure of similar cage compounds with the nortricyclane skeleton like P73-, P4S3, and P7[Si(CH3)3]3 is compared with 1 and 2.
    Additional Material: 8 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/cber.19831160823
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  • 4
    Electronic Resource
    Electronic Resource
    Die Elektronenstruktur und das He(I)-Photoelektronen-Spektrum von (Cyclopentadienyl)(1,4-dimethyl-1,4-dibora-2,5-cyclohexadien)cobalt (1982)
    Weinheim : Wiley-Blackwell
    Berichte der deutschen chemischen Gesellschaft 115 (1982), S. 754-763 
    Details
    ISSN: 0009-2940
    Keywords: Chemistry ; Inorganic Chemistry
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Description / Table of Contents: The Electronic Structure and the He(I) Photoelectron Spectrum of (Cyclopentadienyl)(1,4-dimethyl-1,4-dibora-2,5-cyclohexadiene)cobaltThe electronic structure of (cyclopentadienyl)(1,4-dimethyl-1,4-dibora-2,5-cyclohexadiene)cobalt (1) has been investigated by means of semiempirical INDO calculations and by means of the He(I) photoelectron (PE) spectroscopy. The cyclopentadienyl ligand is bonded due to Co 3dyz to the transition metal center, while the dibora system is coupled via 3dxz to the Co atom. In the electronic groundstate several ligand orbitals are predicted on top of the Co 3d valence orbitals. Strong reorganization effects of the Co 3d levels during the ionization cause a switch of the groundstate orbital sequence. The first PE bands are due to Co 3d orbitals. By means of perturbational calculations based on the Green's function approach it is possible to reproduce the experimental PE spectrum with sufficient accuracy.
    Notes: Die Elektronenstruktur von (Cyclopentadienyl)(1,4-dimethyl-1,4-dibora-2,5-cyclohexadien)cobalt (1) wurde mit Hilfe von semiempirischen INDO-Rechnungen sowie He(I)-Photoelektronen(PE)-Spektrum untersucht. Der Cyclopentadienyl-Ligand wird durch Co-3dyz an das Zentralatom gebunden, während das Dibor-System über 3dxy an Co gekoppelt wird. Im elektronischen Grundzustand liegen mehrere Ligandenniveaus oberhalb der Co-3d-Valenzorbitale. Bei der Ionisation führen starke Reorganisationseffekte innerhalb der Co-3d-Orbitale zu einer Vertauschung der Orbitalsequenz des Grundzustands; die ersten PE-Banden werden durch Co-3d-Niveaus hervorgerufen. Durch störungstheoretische Rechnungen, die auf dem Formalismus der Greenschen Funktion beruhen, läßt sich das gemessene PE-Spektrum theoretisch gut reproduzieren.
    Additional Material: 3 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/cber.19821150236
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  • 5
    Electronic Resource
    Electronic Resource
    Photoelectron spectra of N-substituted 1,4-dihydro-4,4-dimethylpyridines (1986)
    Weinheim : Wiley-Blackwell
    Berichte der deutschen chemischen Gesellschaft 119 (1986), S. 2381-2386 
    Details
    ISSN: 0009-2940
    Keywords: Chemistry ; Inorganic Chemistry
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: Photoelektronenspektren von N-substituierten 1,4-Dihydro-4,4-dimethylpyridinenDie He(I)-Photoelektronenspektren der N-substituierten 1,4-Dihydro-4,4-dimethylpyridine 1-5 wurden untersucht. Die Zuordnung der Banden basiert auf MNDO-Rechnungen. Der Vergleich der ersten Banden von 1 und 5 legt nahe, daß der CN-Substituent neben einem starken +I- einen schwachen —M-Effekt ausübt.
    Additional Material: 2 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/cber.19861190730
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  • 6
    Electronic Resource
    Electronic Resource
    Synthesis, Structure, and Electronic Properties of Bis(tetramethylcyclopropylidene)methane and Bis(cyclopropylidene)methane (1991)
    Weinheim : Wiley-Blackwell
    Berichte der deutschen chemischen Gesellschaft 124 (1991), S. 1591-1596 
    Details
    ISSN: 0009-2940
    Keywords: Allenes, highly strained ; Strain  -  structure correlation ; Hybridization effects, 13C, 13C coupling constants ; Calculations ; Chemistry ; Inorganic Chemistry
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: Bis(tetramethylcyclopropylidene)methane (5) was prepared by treating 1-(dichloroethenylidene)-2,2,3,3-tetramethylcyclopropane (3) with tert-butyllithium in the presence of 2,3-dimethyl-2-butene. The parent allene 6 was obtained along a new route from bis(1-bromocyclopropyl) ketone (11) with low-valent titanium. Both 5 and 6 show unusually intense allene stretching bands in the IR spectra, and the signals of their central carbon atoms appear at remarkably high field in the 13C-NMR spectra. The unique structural features of 5 and 6, as evidenced by an X-ray crystal structural analysis of 5 and 1Jcc values, agree remarkably well with theoretical predictions made by semiempirical (MNDO) and ab initio (4-31G) calculations and on the basis of the simple picture offered by the hybridization model using the iterative maximum overlap (IMO) approach.
    Additional Material: 4 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/cber.19911240720
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  • 7
    Electronic Resource
    Electronic Resource
    Quest for a strong through bond interaction in [2.2]paracyclophane (1982)
    Weinheim : Wiley-Blackwell
    Berichte der deutschen chemischen Gesellschaft 115 (1982), S. 2009-2011 
    Details
    ISSN: 0009-2940
    Keywords: Chemistry ; Inorganic Chemistry
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: Eine starke Through-Bond-Wechselwirkung in [2.2]ParacyclophanenDas He(I)-Photoelektronen(PE)-Spektrum von [1:2;9:10]Bismethano[2.2]paracyclophan (2) wurde gemessen. Der Unterschied zwischen der ersten Bande von 2 und der ersten Bande im PE-Spektrum von [2.2]Paracyclophan (1) wird als Hinweis dafür gewertet, daß in 2 eine noch stärkere σ,π-Wechselwirkung vorhanden ist als in 1.
    Additional Material: 3 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/cber.19821150532
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  • 8
    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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  • 9
    Electronic Resource
    Electronic Resource
    On the Effect of 1,2-Disubstitution with Me3M (M = Si, Ge, Sn) Groups upon the Electronic Structure of 3,3-Dimethylcyclopropene (1996)
    Weinheim : Wiley-Blackwell
    Berichte der deutschen chemischen Gesellschaft 129 (1996), S. 169-174 
    Details
    ISSN: 0009-2940
    Keywords: Electronic structure ; Cyclopropenes, 3,3-dimethyl- ; Chemistry ; Inorganic Chemistry
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: He(I) PE spectra of a series of 3,3-dimethylcyclopropenes bearing Me3Si (1), Me3Ge (2), and Me3Sn (3) groups in the 1- and 2-positions, as well as the He(II) PE spectra of 1 and 3 were recorded. The changes in the lowest energy ionizations along the series are interpreted in terms of inductive and hy-perconjugative interactions. The new compounds were prepared by reaction of lithiated 3,3-dimethylcyclopropene with the corresponding trimethylmetal chlorides.
    Additional Material: 3 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/cber.19961290210
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  • 10
    Electronic Resource
    Electronic Resource
    The PE Spectra of the Seleno Analogues of Thieno[3,4-b]thiophene (1987)
    Weinheim : Wiley-Blackwell
    Berichte der deutschen chemischen Gesellschaft 120 (1987), S. 1917-1919 
    Details
    ISSN: 0009-2940
    Keywords: Chemistry ; Inorganic Chemistry
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: The He(Iα) photoelectron (PE) spectra of the three isomeric seleno analogues 7, 8 and 11 of thieno [3,4-b]thiophene have been recorded. The first four bands can be assigned to ionizations from π-MO′s by comparing their energies with the calculated orbital energies derived from HMO and PPP calculations. The small changes of ionization energies of the three compounds can be rationalized in terms of first-order perturbation theory.
    Additional Material: 2 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/cber.19871201124
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