Method and basis set investigation for trans-platinum(II) oxime complex

Year 2015, Volume: 36 Issue: 2, 1 - 10, 21.03.2015

Koray Sayın , Duran Karakaş

Abstract

The optimized molecular structure and stretching frequencies of platinum(II) oxime complex were investigated with HF, MP2, pure and hybrid DFT methods. CEP-4G, CEP-31G, CEP-121G, LANL2DZ, LANL2MB and SDD basis sets were used in calculations. Correlation coefficients of bond lengths and angles, computational job cpu time and stretching frequencies were used to determine the best method and basis set. The results show that HF/CEP-31G is the best level for bond lengths, angles and computational job cpu time.  BPW91/CEP-31G is the best levels for stretching frequencies of oximato-bridged Pt(II) complex.

Keywords

Pt(II) oxime complex, Theoretical Study, Ab Initio and DFT methods, Basis Sets

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