Electronic structure calculation and crystal structure of trimethylpyridine cobalt chloride complex

The new complex of 2,4,6-trimethylpyridine (tmpy) cobalt chloride consists of cocl4 anions and trimethylpyridine cations by ionic electrostatic force. this complex belongs in space group of p21/c,having crystalline parameters of a = 8.915,b = 17.339,c = 13.945 å,b = 102.54°,z = 4 and dm = 1.37 mg·m. electronic structure calculation results indicated stronger covalence of (cocl4)2- and demonstrated that the coordination compound of cocl4·(htmpy)2 is very stable. there are positive charges on c2,c4 and c6 positions,and negative charges on c3 and c5 positions in pyridine ring. mulliken bond grade and atom net charge were derived.