Cemal PARLAK, Özgür ALVER, Metin BİLGE, Hasan BİRCAN

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

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.

Anahtar Kelimeler:

Talyum halojenürü, Normal mod frekans, DFT, B3LYP, Lanl2dz

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

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.

Keywords:

Thallium halide, Normal mode frequency, DFT, B3LYP, Lanl2dz,

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