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Journals / Erciyes Üniversitesi Fen Bilimleri Enstitüsü Fen Bilimleri Dergisi / 2026 / Cilt: 27 Sayı: 2

Theoretical molecular structure and vibrational frequencies of TlX3 (C2H6OS)2 (X = Cl and Br) complexes

TlX3(C2H6OS)2 (X = Cl ve Br) Komplekslerinin Kuramsal Moleküler Yapısı ve Titreşim Frekansları

Cemal Parlak
Özgür Alver
Metin Bilge
Hasan Bircan
Pages
208–211
Publication Date
2011-04-01
DOI
—
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AI Summary & Key Takeaways

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

Calculated wavenumbers for different vibrational modes have been scaled with several new scaling factors proposed in this study to compensate for the approximate basis set deficiencies.

📌 3 Key Takeaways

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Objective & Hypothesis:The normal mode frequencies and corresponding infrared and Raman vibrational assignments and some important structural parameters (bond lengths, bond and dihedral angles) of TlX3(C2H6OS)2 (X = Cl and Br) complexes have been theoretically examined by means of B3LYP density functional method using Lanl2dz basis set.
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Key Findings & Data:Theoretical results have been compared against available experimental data in the literature.
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Conclusion & Impact:Calculated wavenumbers for different vibrational modes have been scaled with several new scaling factors proposed in this study to compensate for the approximate basis set deficiencies.
🔬Design:Makale
📍Scope:Comprehensive Sample
⚙️Variables:Talyum halojenürü · Normal mod frekans · DFT

Abstract

The normal mode frequencies and corresponding infrared and Raman vibrational assignments and some important structural parameters (bond lengths, bond and dihedral angles) of TlX3(C2H6OS)2 (X = Cl and Br) complexes have been theoretically examined by means of B3LYP density functional method using Lanl2dz basis set. Theoretical results have been compared against available experimental data in the literature. Calculated wavenumbers for different vibrational modes have been scaled with several new scaling factors proposed in this study to compensate for the approximate basis set deficiencies.

Özet

TlX3(C2H6OS)2 (X = Cl ve Br) komplekslerinin normal mod frekansları ve bunlara karşılık gelen infrared ve Raman titreşim işaretlemeleri ve bazı önemli yapısal parametreleri (band uzunlukları, band ve dihedral açıları) Lanl2dz baz seti kullanarak B3LYP yoğunluk fonksiyonel metodu yardımıyla kuramsal olarak incelenmektedir. Kuramsal sonuçlar literatürde var olan deneysel veriler ile karşılaştırılmaktadır. Farklı titreşim modları için hesaplanan dalga sayıları baz seti yetersizliğini dengelemek için bu çalışmada önerilen bazı yeni skala faktörleri ile ölçeklenmektedir.

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Cite This Article

Parlak, C., Alver, Ö., Bilge, M., Bircan, H. (2011). Theoretical molecular structure and vibrational frequencies of TlX3 (C2H6OS)2 (X = Cl and Br) complexes. Erciyes Üniversitesi Fen Bilimleri Enstitüsü Fen Bilimleri Dergisi, Cilt: 27 Sayı: 2, 208–211. https://ajindex.com/articles/1267211

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References (6)

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