[A stochastic model for the NMR analysis of the heteroassociation of biologically active aromatic molecules].
A stochastic model for the NMR analysis of the heteroassociation of two aromatic compounds was developed, which takes into account all physically possible reactions of association of molecules in solution. Expressions for calculating the experimentally observed proton chemical shift were obtained in the general form, and an algorithm for calculating the parameters of heteroassociation using the stochastic model was proposed. The effects of limitations of the basic and general models, as compared with the stochastic model, on the model parameters of the heteroassociation of various biologically active aromatic molecules was analyzed. It was shown that the basic model can be used with a sufficient degree of accuracy for systems with a relatively small contribution of heteroassociation reactions to the total dynamic equilibrium in solution, whereas the general model describes satisfactorily the parameters of heteroassociation practically for all systems studied.
Veselkov
A N
AN
Evstigneev
M P
MP
Rogova
O V
OV
Chubarov
A S
AS
Davis
D B
DB
D000465:Algorithms; D006571:Heterocyclic Compounds / Q000737:chemistry; D006841:Hydrocarbons, Aromatic / Q000737:chemistry*; D009682:Magnetic Resonance Spectroscopy / Q000379:methods; D008956:Models, Chemical; D011084:Polycyclic Aromatic Hydrocarbons / Q000737:chemistry*; D012996:Solutions; D013269:Stochastic Processes
D006571:Heterocyclic Compounds; D006841:Hydrocarbons, Aromatic; D011084:Polycyclic Aromatic Hydrocarbons; D012996:Solutions