4-amino-1H-benzo[4,5]imidazo[1,2-a]pyrimidin-2-one molekülünün teoriksel IR spektrumu, titreşim frekansı ve geometrik parametrelerinin İncelenmesi

Bu çalışmada, 4-amino-1H-benzo[4,5]imidazo[1,2-α]pirimidin-2-one molekülünün teoriksel infrared(IR) spektrumu, parmak izi bölgesi, titreşim frekansları, geometrik parametrelerinden bağ uzunluk ve bağ açı değerleri Gaussian 09 programı ile elde edildi. Hesaplamada HF/3-21G, 6-31G(d), 6-31G(d,p), 6-311G(d) ve B3LYP/3-21G, 6-31G(d), 6- 31G(d,p), 6-311G(d) metotları kullanıldı. 4-amino-1H-benzo[4,5]imidazo[1,2-α]pirimidin-2-one molekülüne ait deneysel titreşim frekansları ile bu çalışmada elde ettiğimiz teoriksel değerler karşılaştırıldı. Deneysel ve teoriksel değerlerin uyum içinde olduğu görüldü. Bu çalışma ile boya endüstrisinde kullanılan 4-amino-1H-benzo[4,5]imidazo[1,2-α]pirimidin-2-one bileşiğinin, kimyasal yapısını belirleyerek, benzer yapıdaki bileşiklerin önceden teorik çalışılıp deneysel çalışmalara zaman kazandırmayı ve bu sayede endüstri sektörüne bilimsel destek verilmesi amaçlanmıştır.

Anahtar Kelimeler:

Boya, frekans, Gaussian 03, infrared, titreşim

The Investigation theoretically IR spectrum, vibrational frequencies and geometrical parametres of 4-amino-1H-benzo[4,5]imidazo[1,2-a]pyrimidin2-one molecule

In this study, it was obtained the IR spectrum, fingerprint area, vibrational frequances, bond length and bond angle values from geometric parameters of 4-amino-1Hbenzo[4,5]imidazo[1,2-α]pyrimidin-2-one molecule’s by Gaussian 09 programme. In the calculation, it was used HF/3-21G, 6-31G(d), 6-31G(d,p), 6-311G(d) ve B3LYP/3-21G, 6- 31G(d), 6-31G(d,p), 6-311G(d) methods. 4-amino-1H-benzo[4,5]imidazo[1,2-α]pyrimidin-2-one’s empirical vibrational frequancies and our obtained values in this study were taken together. It was seen that theempirical and theoreticall values were in good agreement. With this study, 4-amino-1Hbenzo[4,5]imidazo[1,2-α]pyrimidin-2-one complex’s chemistry structure used in dye endustry was determinated . In advance, by studing theoretically our complex and similar complexes, we aim to gain time for the empirical studies and in this way, to support the endustry as scientific.

Keywords:

Dye Fingerprint, Frequency, Gaussian 09, Infrared, Vibration,

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