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Interpretation of Indirect Nuclear Spin-Spin Couplings in Isomers of Adenine: Novel Approach to Analyze Coupling Electron Deformation Density Using Localized Molecular Orbitals
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SYSNO ASEP 0348924 Document Type J - Journal Article R&D Document Type Journal Article Subsidiary J Článek ve WOS Title Interpretation of Indirect Nuclear Spin-Spin Couplings in Isomers of Adenine: Novel Approach to Analyze Coupling Electron Deformation Density Using Localized Molecular Orbitals Author(s) Marek, R. (CZ)
Křístková, A. (CZ)
Maliňáková, K. (CZ)
Toušek, J. (CZ)
Marek, J. (CZ)
Hocek, Michal (UOCHB-X) RID, ORCID
Malkina, O. L. (SK)
Malkin, V. G. (SK)Number of authors 8 Source Title Journal of Physical Chemistry A. - : American Chemical Society - ISSN 1089-5639
Roč. 114, č. 24 (2010), s. 6689-6700Number of pages 12 s. Language eng - English Country US - United States Keywords coupling constant Subject RIV CF - Physical ; Theoretical Chemistry CEZ AV0Z40550506 - UOCHB-X (2005-2011) UT WOS 000278805700016 DOI 10.1021/jp102186r Annotation In this study, long_range 1H_13C and 1H_15N coupling constants for N_alkyl derivatives related to four tautomers of adenine are investigated in DMSO and DMF solutions. To investigate the structural dependence of the coupling constants and to understand how polarization propagates in the system, Fermi contact (FC) terms were calculated for the individual isomers and analyzed by using density functional theory (DFT), and the coupling pathways were visualized using real_space functions. The coupling electron deformation densities (CDD) of several 1H_X (X = 13C, 15N) pairs are evaluated and compared. In order to analyze the CDD in more detail, a new approach to break down the CDD into contributions from Boys or Pipek_Mezey localized molecular orbitals (LMOs) has been developed. A similar approach has been applied to split the value of the FC contribution to the J coupling into the LMO contributions. Workplace Institute of Organic Chemistry and Biochemistry Contact asep@uochb.cas.cz ; Kateřina Šperková, Tel.: 232 002 584 ; Viktorie Chládková, Tel.: 232 002 434 Year of Publishing 2011
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