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  • 1
    Electronic Resource
    Electronic Resource
    The electron density-bond order matrix and the spin density in the restricted CI method (1969)
    Springer
    Theoretical chemistry accounts 13 (1969), S. 288-296 
    Details
    ISSN: 1432-2234
    Source: Springer Online Journal Archives 1860-2000
    Topics: Chemistry and Pharmacology
    Description / Table of Contents: Zusammenfassung Im Rahmen der CI-Methode werden unter Einschluß aller einfach und doppelt angeregten Konfigurationen für den Grundzustand und die angeregten Singulett- und Triplett-Zustände allgemeine Ausdrücke für die Elemente der Elektronendichte- und Bindungsordnungs-Matrix sowie für die Spindichte angegeben.
    Abstract: Résumé Dans le cadre de la méthode d'I.C. incluant toutes les configurations mono et diexcitées dans une base d'O.A. orthogonales, on donne les expressions générales pour les éléments de la matrice des densités électroniques et des indices de liaison et pour les densités de spin dans les états fondamentaux et excités singulet ou triplet.
    Notes: Abstract In the frame of the CI method including all singly and doubly excited configurations general expressions for the elements of the electron density-bond order matrix and for the spin density are derived for the ground and excited singlet and triplet molecular states.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1007/BF00529020
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  • 2
    Electronic Resource
    Electronic Resource
    Electron density matrix of bond orders and spin density in a multiconfiguration approximation (1972)
    Springer
    Theoretical and experimental chemistry 5 (1972), S. 456-459 
    Details
    ISSN: 1573-935X
    Source: Springer Online Journal Archives 1860-2000
    Topics: Chemistry and Pharmacology
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1007/BF00524576
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  • 3
    Electronic Resource
    Electronic Resource
    Study of furanose ring flexibility in polynucleotide chains using raman spectra analysis (1988)
    New York : Wiley-Blackwell
    Biopolymers 27 (1988), S. 1817-1829 
    Details
    ISSN: 0006-3525
    Keywords: Chemistry ; Polymer and Materials Science
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: The bands within the range of 800-850 cm-1 of Raman spectra of polynucleotides sensitive to the change in conformation of sugar-phosphate backbone are analyzed theoretically. The bands are interpreted as the appearance of a quasi-local deoxyribose vibrational mode whose frequency is dependent on the ring puckering. The localization region of the vibrational mode is pointed out. The theory establishes a relationship between the observed spectral intensity and the population of deoxyribose conformational states described in the framework of the pseudorotation concept. The approach developed allowed one to describe the band shapes and their temperature behavior, and to determine the pseudorotation potential of deoxyribose in the helix B-form of A · T containing polynucleotides. Using the analysis of Raman spectra of DNA fibers in water-ethanol mixture the deoxyribose flexibility during the B-A transition is investigated in terms of the population of conformers and effective potential. It is shown that N- and S-type deoxyribose conformers are populated in the DNA B-form (those of the S-type are preferable), whereas N-type conformers are primarily populated in the DNA A-form.
    Additional Material: 8 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/bip.360271110
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  • 4
    Electronic Resource
    Electronic Resource
    Influence of electrostatic interactions on the sugar-phosphate backbone conformation in DNA (1993)
    New York : Wiley-Blackwell
    Biopolymers 33 (1993), S. 37-44 
    Details
    ISSN: 0006-3525
    Keywords: Chemistry ; Polymer and Materials Science
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: The influence of sugar ring flexibility in DNA on the mechanism of the B ⇄ A conformational transition is studied. The dipole moment of the deoxyribose as a function of its puckered states is calculated by the quantum-mechanical method using the MINDO/3 approximation. The interaction of the sugar dipole with the neighbor molecular groups in polynucleotide chains is estimated. The sugar dipole interaction with phosphate groups and counterions is shown to be strong and capable to deform the pseudorotation potential of deoxyribose. The effective pseudorotation potential of sugar ring in the B and A helices is obtained. The results are used to explain the behavior of Raman bands in the region of sugar-phosphate vibrations. The mechanism of the effect of electrostatic forces on the sugar-phosphate backbone conformation, which is essential for the B ⇄ A and other structure transitions, is offered. © 1993 John Wiley & Sons, Inc.
    Additional Material: 4 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/bip.360330105
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  • 5
    Electronic Resource
    Electronic Resource
    Electronic absorption and emission spectra of nucleic acids and their components: Some questions of theory and experimentPresented at the International Conference on Quantum Chemistry, Biology, and Pharmacology held at Kiev, U.S.S.R., September 1978. (1980)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 17 (1980), S. 307-320 
    Details
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: The results of calculations of the transition energies and polarization in nucleotide bases performed by the CNDO/S CI method are compared with experimental data for long-wavelength and vacuumabsorption bands. The calculations and the analysis of experimental data testify to the existence of n - π* transitions in the first absorption bands of the bases. The study of double-stranded polynucleotides and DNA hypochromism based on the theoretical electronic characteristics of the bases and perturbation theory is performed. The role of stacking and complementary interactions within the hypochromic effect is cleared up. Two mechanisms for the shift of the fluorescence band maximum are investigated: two-proton transfer along H bonds and excimer formation. The study of H-bond potential curves shows the disadvantage of two-proton phototautomerism in the nucleotide base pairs in contrast to model systems. The possibility of excimer state formation in stacked homo- and heterodimers of nucleotide bases is shown within the extended-Hückel treatment. The nature of excimer minimum for the excited-state potential curve is analyzed.
    Additional Material: 4 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560170214
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