title: Molecular orbital calculations on the conformation of phosphodiesters. An extended correlation between the geometry and the conformation of the phosphate group.
abstract: An extension of our previous correlation (C.R. Acad. Sci. Paris, Ser. D (1973) 277, 2257; Biochim. Biophys. Acta (1974) 340, 299) between the geometry of the phosphate group and the conformation of phosphodiesters established by PCILO computations, shows that the probability of gauche-trans or trans-gauche conformations should become appreciable for low values (100-101) of the 33'-P-O5', angle and may even become predominant when the C-O-P angles have also a low value (congruent to 117 degrees). The results agree satisfactorily with available X-ray crystallographic data.
mesh_terms: D002151:Calorimetry; D008968:Molecular Conformation; D009711:Nucleotides; D009943:Organophosphorus Compounds; D013816:Thermodynamics
chemical_list: D009711:Nucleotides; D009943:Organophosphorus Compounds