Nuclear overhauser effect in apigenin molecule

Under the program for studying of a molecular mechanism of a biological activity of molecules, the effect of apigenin on the structure-forming molecule of the cell membrane, phosphatidylcholine, was studied. The electronic structure of apigenin is determined by the methods of quantum chemistry and spectroscopy of NMR$^1$H and $^{13}$C. Using the nuclear Overhauser effect, the structural parameters of the apigenin molecule in an aqueous solution are measured. The obtained experimental values of the apigenin structural parameters are compared with the results of quantum chemical calculations performed with the use of HyperChem Release 8.0.8 program using the DFT method with the Medium basis [6-31G]. The high accuracy of the DFT method is revealed, it opens the possibility of determining the electronic structure and structural parameters of molecules of this group by the DFT method without using expensive experimental methods.