TETRAKLOROPALADYUM (II) İYONUNUN TİTREŞİM FREKANSLARININ TEORİK OLARAK İNCELENMESİ

Abstract

Tetrakloropaladyum (II) iyonunun ([Pd(Cl)4] 2-) normal mod frekansları ve bunlara karşılık gelen titreşim işaretlemeleri standart kuantum kimyasal teknik ile teorik olarak incelenmektedir. Tüm normal modlar [Pd(Cl)4] 2- iyonunun D4h nokta grubu kullanılarak başarılı bir şekilde işaretlenmiştir. Hesaplama Lanl2dz baz seti kullanılarak B3LYP (Becke-3-Lee-Yang-Parr) yoğunluk fonksiyonel metoduyla gerçekleştirilmiş ve infrared intensiteleri ile Raman aktiviteleri de hesaplanmıştır. Teorik sonuçlar mevcut deneysel değerler ile başarılı bir şekilde karşılaştırılmaktadır.

Keywords

• [Pd(Cl)4,DFT,Titreşim işaretlemesi,Normal mod frekansı,Lanl2dz

THEORETICAL INVESTIGATION OF VIBRATIONAL FREQUENCIES OF TETRACHLOROPALLADATE (II) ION

Abstract

he normal mode frequencies and corresponding vibrational assignments of tetrachloropalladate (II) ion ([Pd(Cl)4] 2-) have been theoretically examined by means of standard quantum chemical technique. All normal modes have been successfully assigned utilizing the D4h symmetry of [Pd(Cl)4] 2-. Calculation has been performed at the Becke-3-Lee-Yang-Parr (B3LYP) density functional method using the Lanl2dz basis set. Infrared intensity and Raman activities have also been calculated and reported. Theoretical results have been successfully compared against available experimental data. 

Keywords

• [Pd(Cl)4,DFT,Vibrational assignment,Normal mode frequency,Lanl2dz

References

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