Theoretical Investigation of Vibrational Frequencies for Tetrabromopalladate (II) Ion
The normal mode frequencies and corresponding vibrational assignments of tetrabromopalladate (II) ion ([Pd(Br)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(Br)4]2-. Calculatio...
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Language: | English |
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Suleyman Demirel University
2010-11-01
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Series: | Süleyman Demirel Üniversitesi Fen-Edebiyat Fakültesi Fen Dergisi |
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Online Access: | http://dergipark.gov.tr/sdufeffd/issue/11272/134710?publisher=sdu-1 |
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author | Metin Bilge Cemal Parlak |
author_facet | Metin Bilge Cemal Parlak |
author_sort | Metin Bilge |
collection | DOAJ |
description | The normal mode frequencies and corresponding vibrational assignments of tetrabromopalladate (II) ion ([Pd(Br)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(Br)4]2-. Calculation has been performed at the Becke-3-Lee-Yang-Parr (B3LYP) density functional method using the Lanl2dz basis set. Infrared intensities and Raman activities have also been calculated and reported. Theoretical results have been successfully compared against available experimental data.
Key words: [Pd(Br)4]2-, DFT, vibrational assignment, normal mode frequency, Lanl2dz
Tetrabromopaladyum (II) İyonunun Titreşim Frekanslarının Teorik Olarak İncelenmesi
Tetrabromopaladyum (II) iyonunun ([Pd(Br)4]2-) normal mod frekansları ve bunlara karşılık gelen titreşim işaretlemeleri standart kuantum kimyasal teknik yardımıyla teorik olarak incelenmektedir. Tüm normal modlar [Pd(Br)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.
Anahtar kelimeler: [Pd(Br)4]2-, DFT, titreşim işaretlemesi, normal mod frekansı, Lanl2dz |
first_indexed | 2024-04-10T14:36:49Z |
format | Article |
id | doaj.art-13dafa7314e3476d891acbb5c4cffb40 |
institution | Directory Open Access Journal |
issn | 1306-7575 |
language | English |
last_indexed | 2024-04-10T14:36:49Z |
publishDate | 2010-11-01 |
publisher | Suleyman Demirel University |
record_format | Article |
series | Süleyman Demirel Üniversitesi Fen-Edebiyat Fakültesi Fen Dergisi |
spelling | doaj.art-13dafa7314e3476d891acbb5c4cffb402023-02-15T16:08:30ZengSuleyman Demirel UniversitySüleyman Demirel Üniversitesi Fen-Edebiyat Fakültesi Fen Dergisi1306-75752010-11-01522162191113Theoretical Investigation of Vibrational Frequencies for Tetrabromopalladate (II) IonMetin BilgeCemal ParlakThe normal mode frequencies and corresponding vibrational assignments of tetrabromopalladate (II) ion ([Pd(Br)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(Br)4]2-. Calculation has been performed at the Becke-3-Lee-Yang-Parr (B3LYP) density functional method using the Lanl2dz basis set. Infrared intensities and Raman activities have also been calculated and reported. Theoretical results have been successfully compared against available experimental data. Key words: [Pd(Br)4]2-, DFT, vibrational assignment, normal mode frequency, Lanl2dz Tetrabromopaladyum (II) İyonunun Titreşim Frekanslarının Teorik Olarak İncelenmesi Tetrabromopaladyum (II) iyonunun ([Pd(Br)4]2-) normal mod frekansları ve bunlara karşılık gelen titreşim işaretlemeleri standart kuantum kimyasal teknik yardımıyla teorik olarak incelenmektedir. Tüm normal modlar [Pd(Br)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. Anahtar kelimeler: [Pd(Br)4]2-, DFT, titreşim işaretlemesi, normal mod frekansı, Lanl2dzhttp://dergipark.gov.tr/sdufeffd/issue/11272/134710?publisher=sdu-1-[Pd(Br)4]2- DFT titreşim işaretlemesi normal mod frekansı Lanl2dz |
spellingShingle | Metin Bilge Cemal Parlak Theoretical Investigation of Vibrational Frequencies for Tetrabromopalladate (II) Ion Süleyman Demirel Üniversitesi Fen-Edebiyat Fakültesi Fen Dergisi - [Pd(Br)4]2- DFT titreşim işaretlemesi normal mod frekansı Lanl2dz |
title | Theoretical Investigation of Vibrational Frequencies for Tetrabromopalladate (II) Ion |
title_full | Theoretical Investigation of Vibrational Frequencies for Tetrabromopalladate (II) Ion |
title_fullStr | Theoretical Investigation of Vibrational Frequencies for Tetrabromopalladate (II) Ion |
title_full_unstemmed | Theoretical Investigation of Vibrational Frequencies for Tetrabromopalladate (II) Ion |
title_short | Theoretical Investigation of Vibrational Frequencies for Tetrabromopalladate (II) Ion |
title_sort | theoretical investigation of vibrational frequencies for tetrabromopalladate ii ion |
topic | - [Pd(Br)4]2- DFT titreşim işaretlemesi normal mod frekansı Lanl2dz |
url | http://dergipark.gov.tr/sdufeffd/issue/11272/134710?publisher=sdu-1 |
work_keys_str_mv | AT metinbilge theoreticalinvestigationofvibrationalfrequenciesfortetrabromopalladateiiion AT cemalparlak theoreticalinvestigationofvibrationalfrequenciesfortetrabromopalladateiiion |