VIBRATIONAL FREQUENCIES AND STRUCTURAL INVESTIGATION OF Pt(CN)42- ION

Yıl 2010, Cilt: 14 Sayı: 1, 62 - 65, 01.06.2010

Cemal Parlak Metin Bilge

Öz

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Anahtar Kelimeler

Vibrational assignment, Normal mode frequency, Tetracyanoplatinate (II) ion, DFT, Lanl2dz.

Pt(CN)42- İYONUNUN TİTREŞİM FREKANSLARI VE YAPISAL İNCELEMESİ

Öz

The normal mode frequencies and corresponding vibrational assignments of Pt(CN)42- ion have been theoretically examined by means of standard quantum chemical techniques. All normal modes have been assigned to one of six types of motion (CN and Pt-C stretching, Pt-CN in plane and out of plane bending, C-Pt-C in plane and out of plane bending) utilizing the D4h symmetry of Pt(CN)42- ion. Calculations have been performed at HF, BLYP and B3LYP levels of theory using the Lanl2dz effective core basis set. Infrared intensities and Raman activities of vibrational frequencies have also been calculated. Theoretical results have been successfully compared against available experimental data.

Anahtar Kelimeler

Titreşim işaretlemesi, Normal mod frekansı, Tetrasiyanoplatin (II) iyon, DFT, Lanl2dz.