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  • 1
    Electronic Resource
    Electronic Resource
    Reaction mechanism of hydroboration. Ab initio MO study on the C2H4 + BH3 reaction (1980)
    s.l. : American Chemical Society
    Journal of the American Chemical Society 102 (1980), S. 4536-4537 
    Details
    ISSN: 1520-5126
    Source: ACS Legacy Archives
    Topics: Chemistry and Pharmacology
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1021/ja00533a048
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  • 2
    Electronic Resource
    Electronic Resource
    Photon-assisted carbon-hydrogen bond activation in a coordinated methoxy. A molecular orbital explanation (1985)
    s.l. : American Chemical Society
    Journal of the American Chemical Society 107 (1985), S. 253-254 
    Details
    ISSN: 1520-5126
    Source: ACS Legacy Archives
    Topics: Chemistry and Pharmacology
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1021/ja00287a047
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  • 3
    Electronic Resource
    Electronic Resource
    Ab initio study of the electronic structure and conduction properties of mislinked heterocyclic polymers (1988)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 88 (1988), S. 386-393 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: Results of ab initio band structure calculations of completely mislinked (α–β linked) polypyrrole, polythiophene, and polyfuran are reported. Comparison of the important electronic properties such as ionization potential, electron affinity, and band gap of these mislinked polymers with those of the normally linked (α–α' linked) polymer chains indicates that the introduction of mislinkages in the normally linked polymer chains makes them more insulating and less dopantphilic. Both the ionization potential and the electron affinity values of the mislinked polymer chains are found to be sensitive to both the nature of the heteroatom and substitution at the backbone. The effect of the distributions (both periodic and random) of the mislinkages on the conduction properties of normally linked heterocyclic polymers is also investigated using negative factor counting method in its tight binding approximation. A random distribution of mislinkages, in general, has been found to produce polymer chains which are less insulating and have better prospects for forming conductive materials on doping with both electron acceptors and electron donors than the corresponding periodic distribution of mislinkages. The possible effects of the distribution of mislinkages on the conduction properties of copolymers of the heterocyclic compounds are also discussed.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.454613
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  • 4
    Electronic Resource
    Electronic Resource
    Theoretical study of reaction paths. Diboration of ethylene (1982)
    s.l. : American Chemical Society
    The @journal of physical chemistry 〈Washington, DC〉 86 (1982), S. 3293-3294 
    Details
    Source: ACS Legacy Archives
    Topics: Chemistry and Pharmacology , Physics
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1021/j100214a006
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  • 5
    Electronic Resource
    Electronic Resource
    Structures and reactions of hydronium, water, and hydroxyl on an iron electrode. Potential dependence (1982)
    s.l. : American Chemical Society
    The @journal of physical chemistry 〈Washington, DC〉 86 (1982), S. 488-494 
    Details
    Source: ACS Legacy Archives
    Topics: Chemistry and Pharmacology , Physics
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1021/j100393a015
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  • 6
    Electronic Resource
    Electronic Resource
    Unrestricted Hartree-Fuck calculations of spin density distributions in the radical anions of some heterocycles derived from thiophene, furan and pyrrole (1968)
    Springer
    Theoretical chemistry accounts 11 (1968), S. 156-158 
    Details
    ISSN: 1432-2234
    Source: Springer Online Journal Archives 1860-2000
    Topics: Chemistry and Pharmacology
    Notes: Abstract Spin density distributions in the radial anions of some heterocycles derived from thiophene, furan and pyrrole have been obtained using the unrestricted Hartree-Fock method. Good agreement between the calculated results and experimental data has been observed.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1007/BF01184322
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  • 7
    Electronic Resource
    Electronic Resource
    Unrestricted hartree-fock calculation of spin distributions in some radical anions exhibiting restricted rotation about a carbon carbon bond (1967)
    Springer
    Theoretical chemistry accounts 8 (1967), S. 306-311 
    Details
    ISSN: 1432-2234
    Source: Springer Online Journal Archives 1860-2000
    Topics: Chemistry and Pharmacology
    Description / Table of Contents: Zusammenfassung Bei früheren ESR-Untersuchungen an trans-Stilben, trans-Dipyridyläthylen, Terephthalaldehyd und Benzaldehyd wurde gefunden, daß sowohl die ortho- wie die meta-ständigen Ringprotonen nicht gleichwertig sind. Wir haben die Spindichten in diesen Systemen mit der UHF- und der UHFAA-Methode untersucht. Befriedigende Übereinstimmung mit experimentellen Ergebnissen wurde erzielt, ohne daß dazu der sogenante α- oder β-Effekt herangezogen werden mußte.
    Abstract: Résumé Dans les anions radicalaires du trans-stilbène, du trans-l,2-bis(4-pyridyl)-éthylène, des aldéhydes térephtaliques cis et trans, et de l'aldéhyde benzo'que, des expériences de r.p.e avaient montré que les deux protons en méta n'étaient pas équivalents. Nous avons effectué une étude systématique des distributions de spin dans ces systèmes en utilisant les méthodes U.H.F. (Hartree-Fock sans restriction) et U.H.F.A.A. (U.H.F. comportant l'annihilation de la composante quartet de spin). On a obtenu un accord satisfaisant avec les résultats expérimentaux dans le cadre de ces théories sans faire appel à de soi-disants effects α ou β.
    Notes: Abstract In the radical anions of trans-stilbene, trans-1,2-bis(4-pyridyl)-ethylene, cis and transterephthalaldehyde and benzaldehyde it has been found earlier by ESR experiments that the two ortho protons, as well as the two meta protons of the six-membered ring are not equivalent. We have made a systematic study of spin distributions in these systems by employing the UHF (Unrestricted Hartree Fock) and UHFAA (UHF incorporating the annihilation of the quartet spin component) methods. Satisfactory agreement with the experimental results has been obtained within the framework of these theories and without invoking the so called “α effect” or “β effect”.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1007/BF00528175
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  • 8
    Electronic Resource
    Electronic Resource
    Study of the transition state in the isomerization of trans-N2F2 to cis-N2F2 by extended Hückel theory (1968)
    Springer
    Theoretical chemistry accounts 9 (1968), S. 268-274 
    Details
    ISSN: 1432-2234
    Source: Springer Online Journal Archives 1860-2000
    Topics: Chemistry and Pharmacology
    Notes: Conclusion The quantitative agreement with experimental barrier height and the extra stabilization energy of cis-N2F2 over trans-N2F2 may not be considered to be very good, but this is only to be expected as small differences between large quantities are being calculated. It appears from our present calculations that the use of Cusachs relation for evaluating the off-diagonal matrix elements in this system is open to question since the experimentally observed planarity of N2F2 is not correctly predicted by the use of this relation. We therefore prefer the use of the Wolfsberg-Helmholz relation in this system. A value of K= 1.75 appears to be preferable. The results of all the E.H.T. calculations made here for difluorodiazine clearly show that a twisted transition state is more probable than a linear one (LT or LC) in the isomerization of trans-N2F2 to cis-N2F2. This conclusion also receives further support from a consideration of the high preexponential factor in the rate equation [1] and the multiplicity of the transition state.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1007/BF00526606
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  • 9
    Electronic Resource
    Electronic Resource
    Theoretical study of the structure of protonated ethane (C2H 7 + ) (1971)
    Springer
    Theoretical chemistry accounts 23 (1971), S. 111-114 
    Details
    ISSN: 1432-2234
    Source: Springer Online Journal Archives 1860-2000
    Topics: Chemistry and Pharmacology
    Notes: Abstract The floating spherical gaussian orbital method is employed for predicting the shape of C2H 7 + . The pentavalency of carbon may be explained by the presence of a two-electron three-centre bond in addition to the standard two-electron two-centre bonds in this ion.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1007/BF00530208
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  • 10
    Electronic Resource
    Electronic Resource
    Molecular orbital study of some heterocycles containing nitrogen and sulphur (1966)
    Springer
    Theoretical chemistry accounts 5 (1966), S. 401-405 
    Details
    ISSN: 1432-2234
    Source: Springer Online Journal Archives 1860-2000
    Topics: Chemistry and Pharmacology
    Description / Table of Contents: Zusammenfassung Es wurde eine systematische HMO-Studie von 1, 2, 5-Thiadiazol (I), 2, 1, 3-Benzothiadiazol (II) und dem kürzlich synthetisierten Naphto-[2, 3-c]-1, 2, 5-thiadiazol (III) durchgeführt. Die HMO -Berechnung der Stabilität und Reaktivität ist in Übereinstimmung mit den experimentellen Ergebnissen. Theoretische Bindungslängen für (I) und (II) und Spindichten für (II) sind ebenfalls in Übereinstimmung mit den Experimenten, Bindungslängen und Spindichten für (III) werden vorausgesagt.
    Abstract: Résumé Utilisant la méthode des orbitales moléculaires de Hückel (HMO) nous avons étudié systématiquement les 1, 2, 5-thiadiazole (I), 2, 1, 3-benzothiadiazole (II) et le naphto [2, 3-c] 1, 2, 5 thiadiazole (III) récemment synthétisé. La stabilité et la réactivité de ces molécules, telles que la théorie les prédit, sont en bon accord avec les données expérimentales. Les longueurs des liaisons de (I) et (II) sont connues et sont en bon accord avec la théorie. Les densités de spin calculées pour l'anion radicalaire de (II) sont en bon accord avec l'expérience. On prédit les longueurs de liaison et la réactivité de (III) ainsi que les densités de spin de son anion radicalaire.
    Notes: Abstract A systematic study of 1, 2, 5-Thiadiazole (I), 2, 1, 3-Benzothiadiazole (II) and the recently synthesised Naphtho[2, 3-c]-1, 2, 5 thiadiazole (III) has been made using the Hückel molecular orbital theory (HMO). Stability and reactivity of these molecules as predicted by HMO calculations are in agreement with experimental observations. For (I) and (II) bond lengths are known and excellent agreement with theory has been shown. Spin densities calculated for the radical anion of (II) are in good agreement with experimental data. Bond lengths in (III) and its reactivity as well as the spin densities for its radical anion are predicted.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1007/BF00527042
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