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  • 1
    Electronic Resource
    Electronic Resource
    s.l. : American Chemical Society
    Journal of the American Chemical Society 94 (1972), S. 6894-6898 
    ISSN: 1520-5126
    Source: ACS Legacy Archives
    Topics: Chemistry and Pharmacology
    Type of Medium: Electronic Resource
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  • 2
    Electronic Resource
    Electronic Resource
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 102 (1995), S. 6525-6536 
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: Ab initio molecular orbital theory has been used to study the controversial potential energy surface of the ethylenedione anion C2O−2. Seven different basis sets, the largest being triple zeta plus two polarization functions and one set of higher angular momentum functions (TZ2Pf) in quality, were utilized in conjunction with five correlated methods, the highest-level being coupled-cluster theory including single, double, and perturbative triple excitations [CCSD(T)]. Equilibrium geometries and harmonic vibrational frequencies of the predicted 2Au trans-bent ground state are presented. The Renner–Teller potential energy surface resulting from the splitting of the doubly degenerate linear 2Πu transition state into the nondegenerate bent 2Au and linear 2Bu surfaces is also characterized by means of energy predictions for these three states. Several recent peak assignments in the experimental spectrum, as well as the isotopic shifts associated with them, are supported by theory. A correct description of the potential energy hypersurface is obtained only by application of large basis sets in conjunction with methods including high-level treatment of electron correlation effects. The TZP+/CCSD(T) methodology predicts the OCC bond angle to be 146.5°. © 1995 American Institute of Physics.
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  • 3
    Electronic Resource
    Electronic Resource
    s.l. : American Chemical Society
    Journal of the American Chemical Society 97 (1975), S. 1319-1326 
    ISSN: 1520-5126
    Source: ACS Legacy Archives
    Topics: Chemistry and Pharmacology
    Type of Medium: Electronic Resource
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  • 4
    Electronic Resource
    Electronic Resource
    s.l. : American Chemical Society
    Journal of the American Chemical Society 97 (1975), S. 5979-5985 
    ISSN: 1520-5126
    Source: ACS Legacy Archives
    Topics: Chemistry and Pharmacology
    Type of Medium: Electronic Resource
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  • 5
    ISSN: 1600-5740
    Source: Crystallography Journals Online : IUCR Backfile Archive 1948-2001
    Topics: Chemistry and Pharmacology , Geosciences , Physics
    Notes: The structure of 1,1,3,3,5,5-hexaphenyltrisiloxane-1,5-diol–pyrazine (4/1), (C36H32O4Si3)4·C4H4N2 (1), contains finite centrosymmetric aggregates; the diol units form dimers, by means of O—H...O hydrogen bonds, and pairs of such dimers are linked to the pyrazine by means of O—H...N hydrogen bonds. In 1,1,3,3,5,5-hexaphenyltrisiloxane-1,5-diol–pyridine (2/3), (C36H32O4Si3)2·(C5H5N)3 (2), the diol units are linked into centrosymmetric pairs by means of disordered O—H...O hydrogen bonds: two of the three pyridine molecules are linked to the diol dimer by means of ordered O—H...N hydrogen bonds, while the third pyridine unit, which is disordered across a centre of inversion, links the diol dimers into a C33(9) chain by means of O—H...N and C—H...O hydrogen bonds. In 1,1,3,3-tetraphenyldisiloxane-1,3-diol–hexamethylenetetramine (1/1), (C24H22O3Si2)·C6H12N4 (3), the diol acts as a double donor and the hexamethylenetetramine acts as a double acceptor in ordered O—H...N hydrogen bonds and the structure consists of C22(10) chains of alternating diol and amine units. In 1,1,3,3-tetraphenyldisiloxane-1,3-diol–2,2′-bipyridyl (1/1), C24H22O3Si2·C10H8N2 (4), there are two independent diol molecules, both lying across centres of inversion and therefore both containing linear Si—O—Si groups: each diol acts as a double donor of hydrogen bonds and the unique 2,2′-bipyridyl molecule acts as a double acceptor, thus forming C22(11) chains of alternating diol and amine units. The structural motif in 1,1,3,3-tetraphenyldisiloxane-1,3-diol–pyrazine (2/1), (C24H22O3Si2)2·C4H4N2 (5), is a chain-of-rings: pairs of diol molecules are linked by O—H...O hydrogen bonds into centrosymmetric R22(12) dimers and these dimers are linked into C22(13) chains by means of O—H...N hydrogen bonds to the pyrazine units. 1,1,3,3-Tetraphenyldisiloxane-1,3-diol–pyridine (1/1), C24H22O3Si2·C5H5N (6), and 1,1,3,3-tetraphenyldisiloxane-1,3-diol–pyrimidine (1/1), C24H22O3Si2·C4H4N2 (7), are isomorphous: in each compound the amine unit is disordered across a centre of inversion. The diol molecules form C(6) chains, by means of disordered O—H...O hydrogen bonds, and these chains are linked into two-dimensional nets built from R66(26) rings, by a combination of O—H...N and C—H...O hydrogen bonds.
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  • 6
    Electronic Resource
    Electronic Resource
    [s.l.] : Nature Publishing Group
    Nature 290 (1981), S. 653-653 
    ISSN: 1476-4687
    Source: Nature Archives 1869 - 2009
    Topics: Biology , Chemistry and Pharmacology , Medicine , Natural Sciences in General , Physics
    Notes: [Auszug] Bound For the Stars. By Saul J. Adelman and Benjamin Adelman. Pp.335. ISBN hbk 0-13-080390-1; ISBN pbk 0-13-080382-0. (Prentice-Hall: 1981.) Hbk $17.95, £11.65; pbk $8.95, £5.80. "WE ARE too great a nation to limit ourselves to small dreams" said President Reagan in his ...
    Type of Medium: Electronic Resource
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  • 7
    Electronic Resource
    Electronic Resource
    [s.l.] : Nature Publishing Group
    Nature 246 (1973), S. 166-167 
    ISSN: 1476-4687
    Source: Nature Archives 1869 - 2009
    Topics: Biology , Chemistry and Pharmacology , Medicine , Natural Sciences in General , Physics
    Notes: [Auszug] Since there are six known isomers of retinal, namely all-trans, 9-cis, ll-cis. 13-cis, 9-13 dicis, and 11-13 dicis, the specific isomerization of the all-trans to the ll-c/,s configuration and the large amounts of the 11 -cis form present in the eye4 have long been an enigma. Indeed Wald1 has asked ...
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  • 8
    Electronic Resource
    Electronic Resource
    [s.l.] : Nature Publishing Group
    Nature 220 (1968), S. 1309-1309 
    ISSN: 1476-4687
    Source: Nature Archives 1869 - 2009
    Topics: Biology , Chemistry and Pharmacology , Medicine , Natural Sciences in General , Physics
    Notes: [Auszug] A quantitative estimate of the contribution of the mascons can also be made. Assuming the mascons beneath the six large circular maria (Maria Imbrium, Serenitatis, Crisium, Orientale, Humorum and Nectaris) are the sole cause for the differences in moments of inertia, it is possible to derive the ...
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  • 9
    Electronic Resource
    Electronic Resource
    Springer
    Theoretical chemistry accounts 62 (1983), S. 223-244 
    ISSN: 1432-2234
    Keywords: Fock matrix elements ; Transferability ; SAMO ; Molecular orbital theory ; Closed shells ; Open shells
    Source: Springer Online Journal Archives 1860-2000
    Topics: Chemistry and Pharmacology
    Notes: Abstract The transferability of Fock matrix elements in the linear combination of atomic orbitals molecular orbital scheme is analysed using localized orbitals. It is shown that this transferability is dependent on the transferability of these localized orbitals and the neglect of long-range contributions from partially cancelling Coulomb nuclear attraction and electron repulsion terms. A theoretical basis is thus provided for the simulated ab initio molecular orbital and related methods. Various corrections previously introduced in an ad hoc manner are shown to be justified. Transferability in both the closed shell and open shell schemes is analysed.
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  • 10
    Electronic Resource
    Electronic Resource
    Springer
    Journal of mathematical chemistry 1 (1987), S. 335-344 
    ISSN: 1572-8897
    Source: Springer Online Journal Archives 1860-2000
    Topics: Chemistry and Pharmacology , Mathematics
    Type of Medium: Electronic Resource
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