Počet záznamů: 1

Interpretation of Indirect Nuclear Spin-Spin Couplings in Isomers of Adenine: Novel Approach to Analyze Coupling Electron Deformation Density Using Localized Molecular Orbitals

SYSNO ASEP	0348924
Druh ASEP	J - Článek v odborném periodiku
Zařazení RIV	J - Článek v odborném periodiku
Poddruh J	Článek ve WOS
Název	Interpretation of Indirect Nuclear Spin-Spin Couplings in Isomers of Adenine: Novel Approach to Analyze Coupling Electron Deformation Density Using Localized Molecular Orbitals
Tvůrce(i)	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)
Celkový počet autorů	8
Zdroj.dok.	Journal of Physical Chemistry A. - : American Chemical Society - ISSN 1089-5639 Roč. 114, č. 24 (2010), s. 6689-6700
Poč.str.	12 s.
Jazyk dok.	eng - angličtina
Země vyd.	US - Spojené státy americké
Klíč. slova	coupling constant
Vědní obor RIV	CF - Fyzikální chemie a teoretická chemie
CEZ	AV0Z40550506 - UOCHB-X (2005-2011)
UT WOS	000278805700016
DOI	10.1021/jp102186r
Anotace	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.
Pracoviště	Ústav organické chemie a biochemie
Kontakt	asep@uochb.cas.cz ; Kateřina Šperková, Tel.: 232 002 584 ; Viktorie Chládková, Tel.: 232 002 434
Rok sběru	2011

Počet záznamů: 1