PENENTUAN GEOMETRI DAN KARAKTERISTIK IKATANSENYAWA KOMPLEKS NI(II)-DIBUTILDITIOKARBAMAT DENGAN METODE DENSITY FUNCTIONAL THEORY

Abstract

Abstrak

Density Functional Theory (DFT) is one of computational method that used for chemical calculation. This method simplifies the complex solution of Schrödinger equation using electron density. In this study the geometry and bond characterization of Ni(II)dibutyldithiocarbamat complex compound will be determined. The computational method used is Density Functional Theory as applied in B3LYP, B3PW91 and BLYP functions. All calculations are performed at LANL2DZ level of basis set as implemented Gaussian 03W. The theoretical result on geometry shows a similar structure to square-planar Ni(II)-dietyldithiocarbamate. The electronic occupation of Ni–S molecular orbital is 1,8873 electron, which is 20.24% electron contribution from Ni and 79.76% from S. Square-planar geometry proved by NBO analysis result that hybridization of Ni(II)-dibutyldithiocarbamate is d       1,05 sp      2,05.

Keywords : DFT, dibutyldithiocarbamate, geometry, bond characterization, complexes compound.