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

Year 2011, Issue: 026, 39 - 46, 15.12.2011

Cemal Parlak Hasan Bircan , Metin Bilge Özgür Alver

Abstract

The normal mode frequencies and corresponding
vibrational assignments of Pd(CN)₄^2- 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 D_4h symmetry of Pd(CN)₄^2- 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

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

Abstract

Pd(CN)₄^2- iyonunun normal mod
frekansları ve bunlara karşılık gelen titreşim işaretlemeleri standart kuantum
kimyasal teknikler yardımıyla kuramsal olarak incelenmektedir. Tüm normal
modlar Pd(CN)₄^2- iyonunun D_4h 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. 

Keywords

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

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