Theoretical study of spin-spin coupling across the hydrogen (O-H...N) bond in adenosine derivatives.
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.
Doskocz
Marek
M
Department of Bioorganic Chemistry, Faculty of Chemistry Wroclaw University of Technology, Wybrzeze Wyspiańskiego 27, 50-370 Wroclaw, Poland. marek.doskocz@pwr.wroc.pl
Strupińska
Agnieszka
A
Roszak
Szczepan
S
Prokopowicz
Monika
M
Koole
Leo H
LH
Kafarski
Paweł
P
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
C012793:8-bromo-2,3'-isopropylidene adenosine; D011522:Protons; D000241:Adenosine