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

Year 2017, Volume: 2 Issue: 1, 19 - 32, 05.12.2017

Nermin Kutlu , Halil Oturak

Abstract

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 the
empirical 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

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

Abstract

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. 

Keywords

Boya, frekans, Gaussian 03, infrared, titreşim

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