TlX3(C2H6OS)2 (X = Cl ve Br) Komplekslerinin Kuramsal Moleküler Yapısı ve Titreşim Frekansları / Theoretical molecular structure and vibrational frequencies of TlX3 (C2H6OS)2 (X = Cl and Br) complexes

TlX3(C2H6OS)2 (X = Cl ve Br) komplekslerinin normal mod frekanslari ve bunlara karsilik gelen infrared ve Raman titresim isaretlemeleri ve bazi onemli yapisal parametreleri (band uzunluklari, band ve dihedral acilari) Lanl2dz baz seti kullanarak B3LYP yogunluk fonksiyonel metodu yardimiyla kuramsal olarak incelenmektedir. Kuramsal sonuclar literaturde var olan deneysel veriler ile karsilastirilmaktadir. Farkli titresim modlari icin hesaplanan dalga sayilari baz seti yetersizligini dengelemek icin bu calismada onerilen bazi yeni skala faktorleri ile olceklenmektedir.  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.