Synthesis,Crystal Structure and Quantum Chemistry of the Tricyclohexyltin Pyrrolidine Dithiocarbamate and Tricyclohexyltin Phthalimide Complexes

The tricyclohexyltin pyrrolidine dithiocarbamate(1) and the tricyclohexyltin phthalimide complexes(2) have been synthesized via the reaction of the tricyclohexyltin hydroxide with the pyrrolidine dithiocarbamate and the phthalimide,respectively,and the structure has been characterized by IR,1H NMR spectra and elemental analysis.The crystal structure has been determined by X-ray diffraction.The crystal 1 belongs to orthorhombic space group P212121 with a=1.228 06(3) nm,b=1.238 20(2) nm,c=1.662 54(3) nm,Z=4,V=2.528 03(9) nm3,Dc=1.351 g·cm-3,μ(Mo Kα)=1.184 mm-1,F(000)=1 072,R1=0.048 7,wR2=0.121 0.The crystal 2 belongs to orthorho-mbic space group P212121 with a=1.244 70(19) nm,b=1.269 45(19) nm,c=1.587 7(2) nm,Z=4,V=2.508 7(6) nm3,Dc=1.362 g·cm-3,μ(Mo Kα)=1.039 mm-1,F(000)=1 064,R1=0.049 9,wR2=0.128 4.The tin atoms have a distorted tetrahedral coordination geometry.The study on two complexes have been performed with quantum chemistry calculation.The stabilities,some frontier molecular orbital energies and composition characteristics of some frontier molecular orbital of the complex have been investigated.CCDC: 809061,1;809064,2.