yade

Yalvaç Akademi Dergisi

2548-0820

Isparta Uygulamalı Bilimler Üniversitesi

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

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

Kutlu

Nermin

SÜLEYMAN DEMİREL ÜNİVERSİTESİ, YALVAÇ TEKNİK BİLİMLER MESLEK YÜKSEKOKULU Oturak

Halil

SÜLEYMAN DEMİREL ÜNİVERSİTESİ, FEN-EDEBİYAT FAKÜLTESİ, FİZİK BÖLÜMÜ

12 05 2017

2 1 19 32 06 21 2017 11 28 2017

2016

Yalvaç Akademi Dergisi

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.

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.

Boya frekans Gaussian 03 infrared titreşim

Dye Fingerprint Frequency Gaussian 09 Infrared Vibration

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