2-Amino-6-metilpridin ve 2-amino-4,6-dimetilprimidin bileşiklerinin HyperChem programı kullanılarak bazı teorik (hesapsal) özelliklerinin incelenmesi
Öz
Bu çalışma kapsamında biyolojik öneme sahip amin bileşiklerinin bazı teorik (hesapsal) özelliklerinin incelenmesi HyperChem programı kullanılarak gerçekleştirilmiştir. Bu amaçla, HyperChem programı kullanılarak 2-amino-6-metil-pridin ve 2-amino-4,6-dimetilprimidin bileşiklerinin bağ uzunlukları, elektrostatik potansiyelleri, toplam yük yoğunluğu ve yük dağılımı, bazı enerji parametreleri, HOMO, LUMO, ΔE, iyonlaşma potansiyeli, elektron ilgisi, elektronik UV spektrumu ve geçiş değerleri gibi birçok parametre hesaplanmıştır. Yarı-deneysel geometrik optimizasyonla hesaplanmış deneysel UV spektrumu ve geçiş değerleri, deneysel UV-VİS spektroskopisiyle karşılaştırılmıştır. Elde edilen verilerin birbiriyle uyumlu olduğu gözlenmiştir. Bileşiklerin reaktivitesi ile ilgili önemli bir parametre olan, ΔE değerlerinin birbirine oldukça yakın olduğu gözlenmiştir (8.8924 ve 8.8330 eV).
Anahtar Kelimeler
2-amino-6-metil-pridin 2-amino-4 6-dimetilprimidin HyperChem teorik (hesapsal) kimya.
Kaynakça
- 1. Foresman JB, Frisch Æ. Exploring chemistry with electronic structure methods. 2nd Editio. Pittsburg: Gaussian Inc.; 2019.
- 2. Ladenburg A. Synthese des Piperidins. Berichte der Dtsch Chem Gesellschaft. 1884;17(1):156.
- 3. Thanigaimani K, Khalib NC, Arshad S, Razak IA, Sivajeyanthi P. Molecular and crystal structure of two organic acid-base salts from 2-amino-6-methylpyridine and meta and para methylbenzoic acids. Mol Cryst Liq Cryst. 2015;607(1):156–68.
- 4. Deniz P, Turgut Y, Togrul M, Hosgoren H. Pyridine containing chiral macrocycles : synthesis and their enantiomeric recognition for amino acid derivatives. 2011;67:6–11.
- 5. Azeem shakil M, Mahmood K, Altaf AA, Tahir MN, Hussain A, Khalid M, et al. 2-Amino-6-Methylpyridine Based Salt Converted To Carbon Electrode Material for Supercapacitive Application. J Mol Struct. 2021;1244:130895.
- 6. Yuan YM, Li WH. Synthesis and crystal structure of a Tetranuclear silver(I) complex with pyridine-2,4-dicarboxylate and 2-amino-6-methylpyridine. Synth React Inorganic, Met Nano-Metal Chem. 2010;40(7):490–4.
- 7. Kahani A, Abedini M, Farnia M. Synthesis of silver(III) aminomethylpyridine complexes from silver nitrate and aminomethylpyridines. Transit Met Chem. 2000;25(6):711–4.
- 8. Fatima A, Singh M, Abualnaja KM, Althubeiti K, Muthu S, Siddiqui N, et al. Experimental Spectroscopic, Structural (Monomer and Dimer), Molecular Docking, Molecular Dynamics Simulation and Hirshfeld Surface Analysis of 2-Amino-6-Methylpyridine. Polycycl Aromat Compd. 2022;0(0):1–31.
- 9. Sundaraganesan N, Meganathan C, Kurt M. Molecular structure and vibrational spectra of 2-amino-5-methyl pyridine and 2-amino-6-methyl pyridine by density functional methods. J Mol Struct. 2008;891(1–3):284–91.
- 10. Chen SP, Qing W, Jiao BJ, Gao SL. Preparation and standard formation enthalpy of 2-amino-4, 6-dimethylpyrimidine and its related complexes of copper. Chem Res CHINESE Univ. 2003;19(4):459–63.
- 11. Hemamalini M, Muthiah PT, Butcher RJ. Tetraaquadithiocyanatonickel(II) tetrakis(2-amino-4,6-dimethylpyrimidine) dihydrate. Acta Crystallogr Sect E. 2005;61(2):m204--m206.
- 12. Kovala-Demertzi D. Gold(III) Complexes of 2-Amino-4,6-dimethylpyrimidine. Bull Chem Soc Jpn. 1991;64(2):744–6.
- 13. Kachi-Terajima C, Miyasaka H, Ishii T, Sugiura K, Yamashita M. Structure and electrochemistry of the bridging-ligand mono-substituted diruthenium compound, [Ru2(II,III)(O2CCH3)3(admpym)(Cl)(MeOH)] (Hadmpym=2-amino-4,6-dimethylpyrimidine). Inorganica Chim Acta. 2002;332(1):210–5.
- 14. Kovala-Demertzi D. Platinum(II) and platinum(IV) complexes of 2-amino-4, 6-dimethylpyrimidine. Transit Met Chem. 1990;15(1):23–6.
- 15. Kovala-Demertzi D, Tsangaris JM, Desseyn HO, van Der Veken BJ. Spectroscopic Study of the PD(II) Complexes with 2 Amino-4,6 Dimethylpyrimidine. Bull des Sociétés Chim Belges. 1987;96(1):7-14.
- 16. Muthuraja P, Aparna VS, Joselin Beaula T, Bena Jothy V, Dhandapani M. Supramolecular interactions in itaconic acid-2-amino-4,6-dimethylpyrimidine molecular adduct: Physicochemical characterisation and quantum chemical calculations for the molecular adduct. J Phys Chem Solids. 2019;129:284–92.
- 17. Reshak AH. Theoretical investigation of some specific features of the electronic structure and optical properties of Benzoic Acid 2-Amino-4,6-Dimethylpyrimidine (1:1) co-crystals. Opt Mater (Amst). 2015;46:216–22.
- 18. Ouchenane S, Jalgham RTT, Rezgoun S, Saifi H, Bououdina M. Experimental and Theoretical Studies of the Corrosion Inhibition Properties of 2 Amino, 4–6-Dimethylpyrimidine for Mild Steel in 0.5 M H2SO4. Chem Africa. 2021;4(3):621–33.
- 19. Yılmaz ZT, Odabaşoğlu HY, Şenel P, Adımcılar V, Erdoğan T, Özdemir AD, et al. Investigations on crystal structure of a novel 3-((4,6-dimethylpyrimidin-2-yl)amino)isobenzofuran-1(3H)-one, and related theoretical studies. Arab J Chem. 2020;13(6):5564–80.
- 20. Howard A, McIver J, Collinst J. HyperChem Computational Chemistry. Howard A, McIver J, Collins J, editors. Waterloo: Hypercube Inc.; 1994.
- 21. Schaefer HF. The Electronic Structure of Atoms and Molecules. A Survey of Rigorous Quantum Mechanical Results. 1st Editio. Massachusetts, USA: Addison-Wesley Pub. Co.; 1972.
- 22. Atkins P, Friedman R. Molecular Quantum Mechanics. 3rd Editio. New York: Oxford University Press; 1997.
- 23. Ayala PY, Scuseria GE. Linear scaling second-order Moller–Plesset theory in the atomic orbital basis for large molecular systems. J Chem Phys. 1999;110(8):3660–71.
- 24. Muthu S, Uma Maheswari J. Quantum mechanical study and spectroscopic (FT-IR, FT-Raman, 13C, 1H, UV) study, first order hyperpolarizability, NBO analysis, HOMO and LUMO analysis of 4-[(4-aminobenzene) sulfonyl] aniline by ab initio HF and density functional method. Spectrochim Acta Part A Mol Biomol Spectrosc. 2012;92:154–63.
- 25. Kumer A, Sarker Mn, Paul S. The theoretical investigation of HOMO, LUMO, thermophysical properties and QSAR study of some aromatic carboxylic acids using HyperChem programming. Int J Chem Technol. 2019;1(3):26–37.
- 26. Koopmans T. Über die Zuordnung von Wellenfunktionen und Eigenwerten zu den Einzelnen Elektronen Eines Atoms. Physica. 1934;1(1–6):104–13.
- 27. Çakır F. Mikrodalga Yöntemiyle Karbazol Türevlerinin Sentezi, Karakterizasyonu ve Hesapsal Çalışmaları. Balıkesir Üniversitesi; 2020.
- 28. Yalçin Ş, Sezgin B, Tilki T. Hidroksi Benzoik Asit Sübstitüeli Disazo Boyarmaddelerin Sentezi, Karakterizasyonu ve Absorpsiyon Özelliklerinin İncelenmesi. Dokuz Eylül Üniversitesi Muhendis Fakültesi Fen ve Mühendislik Derg. 2022;24(71):383–93.
Ayrıntılar
| Birincil Dil | Türkçe |
|---|---|
| Konular | Mühendislik |
| Bölüm | Araştırma Makalesi |
| Yazarlar | |
| Yayımlanma Tarihi | 27 Ekim 2022 |
| Gönderilme Tarihi | 15 Ağustos 2022 |
| Yayımlandığı Sayı | Yıl 2022 Cilt: 3 Sayı: 1 |
