Solid-st ate struct ures of two conform ers of N-(nicotinyl) N,N'-bis(cy clopentinyl) phosphoric tria mide; insights from X-ray cr ystallography and D FT calcula tions

Phosphoric triamid es have received considerable attention due to their applications as inhibitors of acety lcholinesterase and as stereoselecti ve catalysts. The ring inversion and rotation of cyclic amines around the P–N bond provide different conformers in phosphoric triamides. In the present study two conformers of the comp ound C۵H۴ NC(O)NHP( O)(NC۵H۱۰ )۲ are introduced. The solid-state structure of the compound was determined by X-ray crystallography and employed as a refer ence for quantum mech anical (QM) calculation s at the DFT (B۳LYP) level. We cal culate geometric parame ters and en ergy profile of the title c ompound i n the ground state by DFT (B۳LYP) m ethods[۱].

کلیدواژه ها:

Nicoti namide ، Stru ctural analy sis ، DFT ، Conformation ، IR spectra