The study of the first and second absorption band hypochromism in natural DNA

Волков, С. Н.; Danilov, V.I.

doi:10.1016/0014-5793(76)80609-6

Cited by 7 publications

(2 citation statements)

References 14 publications

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“…where the bielectronic integral g is defined over WFS as 1 X w,I(x' -l3)wJ,(x -14) d?r d3x'. (14) Applying now the resolvent method [ 19,201 for the perturbation He,h and fixing the origin of the energy by putting E,, = 0 in eq. (8), we can write q K = [EK -( f i e + f ?…”

Section: ( Q F K ) L F I E L Q~~~' ) )mentioning

confidence: 99%

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First principles charge transfer exciton theory of theUV spectrum of DNA

Suhai

1984

Int. J. Quantum Chem.

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The Slater-Koster resolvent formalism of exciton theory, as proposed originally by Takeuti, has been applied to calculate charge transfer exciton states and to investigate hypochromism in polynucleotides. As a first step, spatially well localized ab initio Wannier functions (WFS) are calculated at the Hartree-Fock level using a two-phase (inter-and intramolecular) localization procedure for the Fourier transformation of the Bloch functions. The single particle energies, entering the Green's function of the polymer, are corrected for electron correlation effects with the help of second order Mdler-Plesset (MP) perturbation theory. The interelectronic matrix elements, used in the MP calculation as well as in solving the resolvent problem for the excitons, are calculated in terms of the WFS. Singlet-and triplet-excitonic dispersions, oscillator strengths, the possible affects of ions, hydration, and aperiodicity on the exciton spectrum are discussed.

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Section: ( Q F K ) L F I E L Q~~~' ) )mentioning

confidence: 99%

“…The definition of the bielectronic four-center integrals is the same as those of g in eq. (14) except for the difference that instead of spinorbitals here only the spatial part of the Wannier functions is used. For true singlet states 6, = 1 and for triplets 6, = 0.…”

Section: (21)mentioning

confidence: 99%

First principles charge transfer exciton theory of theUV spectrum of DNA

Suhai

1984

Int. J. Quantum Chem.

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Some aspects of the DNA hypochromic effect theory

Волков¹

1979

Int J of Quantum Chemistry

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The expressions for the polymer absorption band hypochromism and oscillator strength are studied in frames of the first-order perturbation theory. The physically justified approximations for a polymer hypochromism calculation are indicated. The uniform interpretation of the effect origin is given independently on the approximation used. In frames of the perturbation theory the DNA hypochromism formula is obtained, from which the known experimental dependences of hypochromism on chain length and polymer helicity degree follows directly. The analytic expression of the DNA hypochromism dependence on AT pairs content is obtained. It is established that in most cases for natural DNA the nucleotide sequence does not influence in practice the value of the hypochromic effect.

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Electronic absorption and emission spectra of nucleic acids and their components: Some questions of theory and experiment

Danilov

Pechenaya

Zheltovsky

1980

Int J of Quantum Chemistry

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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 -T* 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-Huckel treatment. The nature of excimer minimum for the excited-state potential curve is analyzed.To understand the absorption and luminescence spectra of DNA and also the nature of the related phenomena (hypochromism, energy migration, excimer states formation, etc.), a quantum-mechanical study of electronic structure of nucleotide bases is necessary. A series of important spectroscopic features points out that the knowledge of velectronic wave functions is not sufficient. In this connection the study of the excited singlet and triplet states of the bases with the help of the C N D O /~ method, which permits us to directly take into account the interaction of all valence electrons, has recently been undertaken [l, 21. To obtain detailed information on the electronic structure of the bases, the calculations of the ground and excited states of adenine (A), thymine (T), uracil (U), guanine (G), and The calculated energies of electronic transitions into singlet excited states A E and their oscillator strengths (f) are given in Tables I and 11. Experimental data for the absorption band maxima of the bases in the water solutions [5-81 and sublimated films of the bases [9,10] are also given. In can be seen that the *

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The study of the first and second absorption band hypochromism in natural DNA

Cited by 7 publications

References 14 publications

First principles charge transfer exciton theory of theUV spectrum of DNA

First principles charge transfer exciton theory of theUV spectrum of DNA

Some aspects of the DNA hypochromic effect theory

Electronic absorption and emission spectra of nucleic acids and their components: Some questions of theory and experiment

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