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Structural and Electronic Properties of Cis-platin Metal Complex: B3LYP-SDD/DFT Calculations

Journal: International Journal of Advanced Engineering Research and Science (Vol.4, No. 7)

Publication Date:

Authors : ; ;

Page : 82-86

Keywords : cis-platin; SDD basis sets; ionization energy; softness and electrophilic index.;

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Current work deals with the structural and electronic properties of the cis-platin by employing the B3LYP density functional theory with SDD basis sets at the Gaussian 09 package of programs. We showed a good relax was obtained for the cis-platin. The great contribution for constructing the molecular orbitals is due to the outer electrons in the platinum metal with few contributions from the p-orbitals of the ligands, cis-platin has insulating behavior. Also, the cis-platin has low electronic softness and it needs high excitation energy to electron transfer or to accepting an electron from the surrounding species.

Last modified: 2017-07-17 18:55:18