Synthesis Characterization and X-ray Structure of 2-(2,6-Dichlorophenylamino)-2-imidazoline Tetraphenylborate: Computational Study

The title compound tetraphenylborate salt of clonidine (Catapres®), 2-(2,6-dichlorophenylamino)-2-imidazoline (3), was prepared in 76 % yield by the reaction hydrochloride (clonidine hydrochloride) (1) with sodium (2) deionized water through anion exchange at ambient temperature. structure borate characterized UV, thermal analysis, mass and NMR analyses. White crystals (3) suitable for an X-ray structural analysis were obtained slow growing from acetonitrile. molecular titled crystallized acetonitrile, P21/c, a = 9.151 Å, b 12.522 c 25.493 (6) β 105.161 (13)° V 2819.5 (13) Å3, Z 4. A DFT quantum chemistry calculation method employed to investigate interaction mechanism tetraphenylborate. stable configurations complexes electrostatic interactions obtained. Finally, strength type studied reduced density gradient (RDG) function. This study provides new theoretical insight into guide screening designing optimal reacting form complex.