Cemal Parlak, Hasan Bircan, Metin Bilge, Özgür Alver

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

Pd(CN)42- iyonunun normal mod frekansları ve bunlara karşılık gelen titreşim işaretlemeleri standart kuantum kimyasal teknikler yardımıyla kuramsal olarak incelenmektedir. Tüm normal modlar Pd(CN)42- iyonunun D4h simetrisi kullanılarak altı tür hareketten (CºN ve Pd-C gerilme, Pd-CºN düzlemde ve düzlem dışı bükülme, C-Pd-C düzlemde ve düzlem dışı bükülme) birine işaretlenmektedir. Hesaplamalar etkin çekirdek baz seti Lanl2dz kullanılarak HF, BLYP ve B3LYP yöntemleri ile yapılmaktadır. Titreşim frekanslarının infrared şiddetleri ve Raman aktiviteleri de hesaplanmaktadır. Kuramsal sonuçlar mevcut deneysel verilerle başarılı bir şekilde karşılaştırılmaktadır.

Anahtar Kelimeler:

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

VIBRATIONAL FREQUENCIES AND STRUCTURAL INVESTIGATION OF Pd(CN)4 2- ION

The normal mode frequencies and corresponding vibrational assignments of Pd(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 (CºN and Pd-C stretching, Pd-CºN in plane and out of plane bending, C-Pd-C in plane and out of plane bending) utilizing the D4h symmetry of Pd(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.

Keywords:

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

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