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Volumn 114, Issue 4, 2010, Pages 1860-1867

One-electron oxidation of individual DNA bases and DNA base stacks

Author keywords

[No Author keywords available]

Indexed keywords

BASE STACKS; CONFIGURATION INTERACTIONS; DFT CALCULATION; DNA BASIS; ONE-ELECTRON OXIDATION; SPIN DENSITIES;

EID: 77249102075     PISSN: 10895639     EISSN: 15205215     Source Type: Journal    
DOI: 10.1021/jp906963f     Document Type: Article
Times cited : (13)

References (43)
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    • In the Parrinello and co-workers papers, only two separations of the stacked bases were used (3.0 and 7.0 Å). In the follow-up to the present study, an investigation will be made of the geometries found in DNA (i.e., 3.5 Å, and various twists as described in ref 1).
    • In the Parrinello and co-workers papers, only two separations of the stacked bases were used (3.0 and 7.0 Å). In the follow-up to the present study, an investigation will be made of the geometries found in DNA (i.e., 3.5 Å, and various twists as described in ref 1).
  • 23
    • 77249094505 scopus 로고    scopus 로고
    • Rev. 2.08, Gaussian, Inc, Pittsburgh, Pa.
    • GaussView, Rev. 2.08, Gaussian, Inc, Pittsburgh, Pa. 1999.
    • (1999) GaussView
  • 24
    • 77249112701 scopus 로고    scopus 로고
    • Parallel Quantum Solutions, Fayetteville, AK.
    • Parallel Quantum Solutions, Fayetteville, AK.
  • 26
    • 77249162150 scopus 로고    scopus 로고
    • In organic radicals, the unpaired electron is found in π-orbitals, such as in >C-H. The spin, of the unpaired electron partially polarizes the spin of the one of the electrons in the C-H bond in the parallel sense. This results in an opposite or negative spin polarization in the 1 s-orbital of the proton. This gives rise to the isotropic proton, hyperfine splitting (typically, 25G or -70 MHz) assigned to any unpaired spin density at the nuclei.
    • In organic radicals, the unpaired electron is found in π-orbitals, such as in >C-H. The spin, of the unpaired electron partially polarizes the spin of the one of the electrons in the C-H bond in the parallel sense. This results in an opposite or negative spin polarization in the 1 s-orbital of the proton. This gives rise to the isotropic proton, hyperfine splitting (typically, 25G or -70 MHz) assigned to any unpaired spin density at the nuclei.
  • 27
    • 0033449808 scopus 로고    scopus 로고
    • Calculation on open-shell molecules: A beginner's guide
    • Lipkowitz, K. B., Boyd, D. B., Eds.; Wiley-VCH: New York
    • Bally, T.; Borden, W. T. Calculation on Open-Shell Molecules: A Beginner's Guide. In Reviews in Computational Chemistry; Lipkowitz, K. B., Boyd, D. B., Eds.; Wiley-VCH: New York, 1999; Vol.13, pp 1-97.
    • (1999) Reviews in Computational Chemistry , vol.13 , pp. 1-97
    • Bally, T.1    Borden, W.T.2
  • 29
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    • 6.
    • 6.
  • 35
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    • Unpublished results (DMC).
    • Unpublished results (DMC).


* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.