title: Theoretical study of spin-spin coupling across the hydrogen (O-H...N) bond in adenosine derivatives.
abstract: The study of spin-spin coupling constants across hydrogen bond provides useful information about configuration of complexes. The interesting case of such interactions was observed as a coupling across an intramolecular hydrogen bond in 8-bromo-2',3'-O-isopropylideneadenosine between the -CH2OH (at 5'' proton) group and the nitrogen atom of adenine. In this paper we report theoretical investigations on the 4hJNH coupling across the H''-C-O-H...N hydrogen bond in adenosine derivatives in various solvent models.
authors.affiliation: Department of Bioorganic Chemistry, Faculty of Chemistry Wroclaw University of Technology, Wybrzeze Wyspiańskiego 27, 50-370 Wroclaw, Poland. marek.doskocz@pwr.wroc.pl
authors.forename: Marek
authors.initials: M
authors.lastname: Doskocz
authors.forename: Agnieszka
authors.initials: A
authors.lastname: Strupińska
authors.forename: Szczepan
authors.initials: S
authors.lastname: Roszak
authors.forename: Monika
authors.initials: M
authors.lastname: Prokopowicz
authors.forename: Leo H
authors.initials: LH
authors.lastname: Koole
authors.forename: Paweł
authors.initials: P
authors.lastname: Kafarski
mesh_terms: D000241:Adenosine / Q000031:analogs & derivatives* / Q000737:chemistry; D001665:Binding Sites; D003198:Computer Simulation; D006860:Hydrogen Bonding; D007700:Kinetics; D009682:Magnetic Resonance Spectroscopy / Q000379:methods; D008958:Models, Molecular; D015394:Molecular Structure; D011522:Protons; D013237:Stereoisomerism; D013816:Thermodynamics
chemical_list: C012793:8-bromo-2,3'-isopropylidene adenosine; D011522:Protons; D000241:Adenosine