Structure Prediction of Complex Compounds of Zinc(II) Chloride and Cadmium(II) Chloride with Potassium Cyanide and N,N--Diethylthiourea Ligand
Fariati*, I Wayan Dasna, Yolanda Faradilla Fadli, Siti Hartinah Qurbayni
Department of Chemistry, Faculty of Mathematics and Natural Science
Universitas Negeri Malang, Jl. Semarang 5, Malang, 65145, East Java, Indonesia
Abstract
Abstract: Study of complex compounds structures of zinc(II) chloride (A) and cadmium(II) chloride (B) with potassium cyanide and N,N--diethylthiourea (detu) have not been reported. Therefore, the synthesize of those complex compounds A and B should be conducted to study their structure prediction. In this research, complex compounds A and B were prepared by means of direct method using aquadest and methanol at 25 ºC and 1 atm. These data of characterization showed that both of A and B complexes have melting points of 203-205 ºC and 210-213 ºC, respectively. Structure prediction and free energy calculation of the A and B complexes used Semi-Empirical PM6. The free energy of both complexes are -129,605 kJ/mol and -381,0029 kJ/mol with tetrahedral coordinate around the metal ion(II), respectively. The interesting finding is that the electrical conductivity of the complexes show different characteristic: ionic for compound A but molecular for compound B. EDX analysis of A and B revealed that the atomic percentage ratio between central and donor atom (S) were 1:4 and 1:1, respectively. In conclusion, the chemical formula predictions of A was [Zn(detu)4](CN)2 and B was [Cd(detu)(CN)2].
Keywords: Key words: complexes structure of Zn(II) and Cd(II), N,N--diethylthiourea (detu), cyanide ion
Topic: Computation and Other Related Field