Electronic Structure Calculation and Crystal Structure of Trimethylpyridine Cobalt Chloride Complex

Trimethylpyridine Cobalt Chloride Complex

  • Tao Deng School of Mathematics and Computer Science, Northwest Minzu University, Lanzhou 730030, P. R. China
Keywords: cobalt complex, trimethylpyridine, crystal structure, electronic structure calculation, Mulliken bond grade


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.