İzonitrosoasetofenon Molekülünün Titreşimlerinin Analizi

Year 2010, Volume: 2 Issue: 36, 75 - 82, 01.06.2010

Zahide Tosun Ayhan Özmen

Abstract

Bu çalışmada izonitrosoasetofenon molekülünün deneysel olarak ölçülen titreşim frekansları ile teorik olarak hesaplanmış titreşim frekanslarının uyumu incelenmiştir. Molekülün geometri optimizasyonu ve titreşim frekansı hesaplamaları ab initio metotları kullanılarak yapılmıştır. Teorik hesaplamalarda DFT-B3LYP metoduyla 6-311++G(d,p) ve 6-31G(d) baz setleri, HF metoduyla 6-31G(d) baz seti kullanılmıştır. Hesaplanmış titreşim frekansları kaynak [1,12] den alınan düzeltme çarpanlarıyla yeniden düzenlenmiştir. Düzenlenen frekansların deneyle daha iyi uyum içerisinde olduğu görülmüştür. Aynı zamanda bu çalışmada kullanılan metot ve baz setlerinin performansı da incelenmiş, DFT-B3LYP metoduyla kullanılan 6-311++G(d,p) baz setinin titreşim frekansı hesabında en iyi performansı sergilediği bulunmuştur.

Keywords

Titreşim Spektroskopisi, Frekans hesaplamaları, ab initio metotları

Vibrational Analysis of Isonitrosoacetophenone Molecule

Abstract

In this study, the agreement between the experimental and calculated vibrational frequencies of isonitrosoasetophenon was investigated. The geometrical optimization and vibrational frequency calculations of the molecule were carried out by using ab initio methods. 6-31G(d) and 6-311++G(d,p) basis sets were used with DFTB3LYP method and 6-31 G(d) basis set was used with HF method for theoretical calculations. Calculated vibrational frequencies were scaled with scale factors obtained from ref.[1,12]. It was found that scaled vibrational frequencies are in good agreement with the experimental data. And also the performance of the methods and basis sets, which were used in this study, was investigated. It was found that DFT-B3LYP method with 6-311++G(d,p) basis set is the most succesfull procedure for frequency calculations.

Keywords

Vibrational spectroscopy, Frequency calculations, ab initio methods

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