Theoretical study of hydrogen bond effects on Diphenylphosphorylazide

Document Type : Research Paper




The interaction of DPPA which is an important component in cellular membrane with molecules of water as
media, cause some changes in geometry of DPPA .In this study we focused our attention on comparing this
molecule with related hydrated complexes employing different basis sets at hartree-fock levels of theory. The
theoretical NMR shielding tensor of some imported atoms were also reported.