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

Öz

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.

Anahtar Kelimeler

• 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

Öz

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

Kaynakça

1. Ramachandraan, K. I., Deepa, G. and Namboori, K., 2008. Computational Chemistry and Molecular Modeling: Principles and Applications. Springer, 398 pages.
2. Schlick, T., 2010. Molecular Modeling and Simulation(2nd ed.). Interdiscip. Appl. Math: Springer, 21, (p. 3)723 pages.
3. Mercero, J. M., Matxain, J. M., Lopez, X., York, D. M., Largo, A., Eriksson, L. A. and Ugalde, J. M., 2005. Theoretical methods that help understanding the structure and reactivity of gas phase ions. Int. J. Mass Spectrom, 240, 37-99.
4. Chatgilialoglu, C. and Asmus, K.-D., 1990. Sulfur-centered reactive intermediates in chemistry and biology. Plenum Press, New York.
5. Amadei, A., Daidone, I., Di Nola, A. and Aschi, M., 2010. Theoretical-computational modelling of infrared spectra in peptides and proteins: a new frontier for combined theoretical-experimental investigations. Curr. Opin. Struct. Biol., 20, 1-7.
6. Tang, Z. G., Gui, X. and Fei, W., 2011. Utilization of molecular simulation software Gaussian 03 to design absorbent for CO2 capture. Procedia Ang., 12, 87-92.
7. Acton, Q. A., 2012. Advances in Ecology Environment and Conservation Research and Application. Scholarly Editions, Atlanta, Georgia. 1055 pages.
8. Labidi, N. S., 2016. Semi empirical and ab initio methods for calculation of polarizability (α) and the hyperpolarizability (β) of substituted polyacetylene chain. Arab. J. Chem., 9, S1252-S1259.

9. Friesner, R. A., 2005. Ab initio quantum chemistry: methodology and applications. Proc. Natl. Acad. Sci. U.S.A., 102, 6648-6653.
10. Wrόblewski, T., Ziemczonek, L., Alhasan, A. M. and Karwasz, G. P., 2007. Ab initio and density functional theory calculations of proton affinities for volatile organic compounds. Eur. Phys. J. Special Topics, 144, 191-195.
11. Avcı, D., Başoğlu, A. and Atalay, Y., 2008. Density functional theory and ab initio Hartree-Fock calculations of molecular structure and vibrational spectra of anilinium nitrate. Z. Naturforsch., 63a, 712-720.
12. Sert, Y., Ucun, F. and Böyükata, M., 2010. Ab initio Hartree-Fock and Density functional theory study on molecular structures, energies, and vibrational frequencies of 2-Amino-3-, 4-, and 5- Nitropyridine, Z. Naturforsch., 65a, 107-112.
13. Lewars, E., 2004. Computational Chemistry: Introduction to the theory and applications of molecular and quantum mechanics. Kluwer Academic Publishers, 470 pages.
14. Shields ve Seybold, 2014. Compuatational approaches for the prediction of pKα values. CRC Press, Taylor&Francis Group. 142 pages.
15. Yıldız, A., Genç, Ö., Bektaş, S., 1997. Enstrümantal Analiz Yöntemleri. Hacettepe Üniversitesi, Ankara.
16. Barth, A., 2007. Infrared spectroscopy of proteins. Biochim. Biophys. Acta, 1767, 1073-1101.
17. Stuart, B., 2004. Infrared Spectroscopy: Fundamentals and Applications. Wiley, 221 pages.
18. Yadav, Y.D.S., 2005. Organic Spectroscopy. (p. 92) 323 pages
19. He, Y., Wang, B., Dukor, R. K. and Nafie, L. A., 2011. Determination of absolute configuration of chiral molecules using vibrational optical activity: a review. Appl. Spectrosc., 65, 699-723.
20. Zeng H., Lin Z.P., Sartorelli A.C., Biochemical Pharmacology, 2004, 68, 911.
21. Gala, D., DiBeneddetto D.J., Kugelman M., 2003. Tetrahedron Letters. 44, 2721.
22. Nag J.K., Santra P.K., Sinha C., Liao F.L., Lu T.H., 2001. Polyhedron. 20, 2253.
23. Kabay, N., 2002. Yeni o,o’-Dihidroksi Azo Boyarmaddelerin Metal Komplekslerinin Sentezi. Yüksek Lisans Tezi, Pamukkale Üniversitesi. Denizli.
24. F. Karcı, A. Demirçalı, İ. Şener, T. Tilki, Synthesis of 4-amino-1H-benzo[4,5]imidazo[1,2-α]pyrimidin-2-one and its disperse azo dyes. Part 1: Phenylazo derivatives, Dyes and Pigments 71 (2006) 90-96.
25. F. Karcı, A. Demirçalı, Synthesis of 4-amino-1H-benzo[4,5]imidazo[1,2-a]pyrimidin-2-one and its disperse azo dyes. Part 2: Hetarylazo derivatives, Dyes and Pigments, 71 (2006) 97-102.
26. Atalay, Y., Yakupoğlu F., Sekerci, M., 2006. The molecular structure and vibrational spectra of 1-amino-5-benzoyl-4-phenylpyrimidin-2(1H) by Hartree-Fock and density functional methods. Elsevier, 65, 964-968.
27. Sundaraganesan, N., Joshua, B.D., 2006, Vibrational spectra and fundamental structural assignments from HF and DFT calculations of methyl benzoate. Elsevier,7.