"264628" . . . "8"^^ . . "Interpretation of Indirect Nuclear Spin-Spin Couplings in Isomers of Adenine: Novel Approach to Analyze Coupling Electron Deformation Density Using Localized Molecular Orbitals"@en . "K\u0159\u00EDstkov\u00E1, A." . "Marek, R." . "Interpretation of Indirect Nuclear Spin-Spin Couplings in Isomers of Adenine: Novel Approach to Analyze Coupling Electron Deformation Density Using Localized Molecular Orbitals"@en . . "Hocek, Michal" . "coupling constant"@en . "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."@en . . . "Tou\u0161ek, J." . . . . "Journal of Physical Chemistry A" . "US - Spojen\u00E9 st\u00E1ty americk\u00E9" . "RIV/61388963:_____/10:00348924!RIV11-AV0-61388963" . "Malkin, V. G." . "RIV/61388963:_____/10:00348924" . "000278805700016" . . "Malkina, O. L." . "[D93E219ACEFB]" . . "1089-5639" . . "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." . "Interpretation of Indirect Nuclear Spin-Spin Couplings in Isomers of Adenine: Novel Approach to Analyze Coupling Electron Deformation Density Using Localized Molecular Orbitals" . "12"^^ . "Mali\u0148\u00E1kov\u00E1, K." . "P(LC06030), S, Z(AV0Z40550506), Z(MSM0021622413)" . . "Interpretation of Indirect Nuclear Spin-Spin Couplings in Isomers of Adenine: Novel Approach to Analyze Coupling Electron Deformation Density Using Localized Molecular Orbitals" . . "114" . "1"^^ . "Marek, J." . . "24" . . .