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Journals / Journal of Scientific Reports-A / 2011 / Sayı: 026

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

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

Cemal Parlak
Hasan Bircan
Metin Bilge
Özgür Alver
Pages
39–46
Publication Date
2011-12-15
DOI
—
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AI Summary & Key Takeaways

AI Insight
⚡ TL;DR(Too Long; Didn't Read)

Theoretical results have been successfully compared against available experimental data.

📌 3 Key Takeaways

🎯
Objective & Hypothesis:The normal mode frequencies and corresponding vibrational assignments of Pd(CN)42- ion have been theoretically examined by means of standard quantum chemical techniques.
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Key Findings & Data: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.
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Conclusion & Impact:Theoretical results have been successfully compared against available experimental data.
🔬Design:Research Article
📍Scope:Comprehensive Sample
⚙️Variables:Titreşim işaretlemesi · Normal mod frekansı · Tetrasiyanopaladyum (II) iyon

Abstract

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.

Özet

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.

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Cite This Article

Parlak, C., Bircan, H., Bilge, M., Alver, Ö. (2011). VIBRATIONAL FREQUENCIES AND STRUCTURAL INVESTIGATION OF Pd(CN)4 2- ION. Journal of Scientific Reports-A, Sayı: 026, 39–46. https://ajindex.com/articles/779149

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