KaydedilenlerDerginizi ekleyin

Dergiler / Iğdır Üniversitesi Fen Bilimleri Enstitüsü Dergisi / 2026 / Cilt: 8 Sayı: 2

(1-naftilmetiliden)izonikotinohidrazid molekülünün yapısal ve elektronik özelliklerinin teorik olarak incelenmesi

Theoretical investigation on the structural and electronic properties of (1-naphthylmethylidene)isonicotinohydrazide molecule

Güventürk Uğurlu0000-0003-4171-7879
Hacali Necefoğlu0000-0003-2901-3748
Sayfa
167–177
Yayın Tarihi
2018-06-30
🏛️Bu makalenin bibliyografik verileri ve tam metin bağlantısı DergiPark üzerinden sağlanmıştır.
DergiPark Kaydı ↗
✨

Yapay Zeka Hızlı Bakış & Çıkarımlar

AI Insight
⚡ TL;DR(1 Cümlede Hızlı Çıkarım)

Bu çalışmada, (1-naftilmetiliden)izonikotinohidrazid molekülünün (I) kararlı konformerlerini belirlemek

📌 3 Maddede Bu Makale

🎯
Amaç & Hipotez:Bu çalışmada, (1-naftilmetiliden)izonikotinohidrazid molekülünün (I) kararlı konformerlerini belirlemek
📊
Temel Bulgular & Veri:Bu çalışmada, (1-naftilmetiliden)izonikotinohidrazid molekülünün (I) kararlı konformerlerini belirlemek
💡
Sonuç & Katkı:Bu çalışmada, (1-naftilmetiliden)izonikotinohidrazid molekülünün (I) kararlı konformerlerini belirlemek
🔬Tür:Araştırma Makalesi
📍Kapsam:Genişletilmiş Akademik Örneklem
⚙️Değişkenler:DFT/B3LYP · hiperpolarizebilite · (1-naftilmetiliden)izonikotinohidrazid

Özet

Bu çalışmada, (1-naftilmetiliden)izonikotinohidrazid molekülünün (I) kararlı konformerlerini belirlemek

Abstract

In this paper, in order to determine the stable conformers of (1-naphthylmethylidene) isonicotinohydrazide molecule (I), the conformational analysis of the molecule studied was investigated by Density Functional Theory (DFT/B3LYP) levels of theory using 6-311++G (d,p) basis set. The two stable states conformers (C-I and C-II) of the this molecule have been found and these conformers were optimized HF/ 6-311++G(d,p) and B3LYP/ 6-311++G(d,p) levels of theory and basis set. The computational results have shown that the most stable conformer of molekülünün I was as the C-I form. The dipole moment (µ), polarizability (α) and first order hyperpolarizability (β), the highest occupied molecular orbital energies (), the lowest unoccupied molecular orbital energies (ELUMO) and energy gap () of C-I and C-II conformers have been calculated by using 6-311++G (d, p) basis set for both models at the ground state. The hardness (η) and electronegativity (χ) parameters were determined taking into account these energy values. Besides, 1H-NMR and 13C-NMR chemical shift values according to the method GIAO by obtained the optimized structure were calculated using B3LYP/311++G (2d,p) and HF/6-31G levels of theory. The dipole moment values for C-I and C-II conformers are calculated at 2.05 and 2.32 with DFT/B3LYP level of the theory 6-311++G (d, p) basis set and at the HF/6-311++G(d,p) 1.94, and 2.32 Debye, respectively. The structural parameters of molekülünün I compared with data in the literature.

🔖

Bu Makaleye Atıf Yap

Uğurlu, G., Necefoğlu, H. (2018). (1-naftilmetiliden)izonikotinohidrazid molekülünün yapısal ve elektronik özelliklerinin teorik olarak incelenmesi. Iğdır Üniversitesi Fen Bilimleri Enstitüsü Dergisi, Cilt: 8 Sayı: 2, 167–177. https://doi.org/10.21597/jist.428365

📄 Tam Metin PDF Okuyucu

📄

PDF görüntüleyici hazırlanıyor...

Kaynakça (31)

  1. Bayrak H, Demirbaş A, Demirbaş N, Karaoğlu SA, 2009. Synthesis of some new 1, 2, 4-triazoles starting from isonicotinic acid hydrazide and evaluation of their antimicrobial activities. European Journal of Medicinal Chemistry, 44: 4362-4366.
  2. Becke AD, 1988. Density-functional exchange-energy approximation with correct asymptotic behavior. Physical Review A, 38(6):3098–310
  3. Becke AD, 1993 Density-functional thermochemistry 3. the role of exact exchange. The Journal of Chemical Physics, 98 (7): 5648-5652.
  4. Bhat MA, Abdel-Aziz HA, Ghabbour HA, Hemamalini M, Fun HK, 2012. (E)-N′-(4-Iso­propyl­benzyl­idene)isonicotinohydrazide monohydrate. Acta Crystallographica, 68: 1002.
  5. Bloom BR, Murray CJL, 1992. Tuberculosis: Commentary on a reemergent killer. Science, 257: 1055-1064.
  6. Bottari B, Maccari R, Monforte F, Ottanà R, Vigorita MG, Bruno G, Nicolò F, Rotondo A, Rotondo E, 2001. Nickel (II) 2, 6-diacetylpyridine bis (isonicotinoylhydrazonate) and bis (benzoylhydrazonate) complexes: structure and antimycobacterial evaluation. Part XI. Bioorganic & Medicinal Chemistry, 9: 2203–2211.
  7. Dennington R, Keith T, Millam J, 2009. Semichem Inc., GaussView, Version 5, Shawnee Mission KS,
  8. Francl MM, Pietro WJ, Hehre WJ, Binkley JS, Gordon, MS, DeFrees DJ, Pople, JA, 1982. Self‐consistent molecular orbital methods. XXIII. A polarization‐type basis set for second‐row elements. Chemical Physics, 77: 3654-3665
  9. Frisch MJ, Trucks GW, Schlegel HB, Scuseria GE, Robb MA, Cheeseman JR, Scalmani G, Barone V, Mennucci B, Petersson GA, Nakatsuji H, Caricato M, Li X, Hratchian HP, Izmaylov AF, Bloino J, Zheng G, Sonnenberg JL, Hada M, Ehara M, Toyota K, Fukuda R, Hasegawa J, Ishida M, Nakajima T, Honda Y, Kitao O, Nakai H, Vreven T, Montgomery JA, Vreven TJ., Peralta JE, Ogliaro F, Bearpark M, Heyd JJ, Brothers E, Kudin N, Staroverov VN, Kobayashi R, Normand J, Raghavachari K, Rendell A, Burant JC, Iyengar SS, Tomasi J, Cossi M, Rega N, Millam JM, Klene M, Knox JE, Cross JB, Bakken V, Adamo C, Jaramillo J, Gomperts R, Stratmann RE, Yazyev O, Austin AJ, Cammi R, Pomelli CJ, Ochterski W, Martin LR, Morokuma K, Zakrzewski VG, Voth GA, Salvador P, Dannenberg JJ, Dapprich S, Daniels AD, Farkas O, Foresman JB, Ortiz JV, Cioslowski J, Fox D J, 2010. Gaussian Inc., (Wallingford, CT).
  10. Johnson K, Schultz PG, 1994. Mechanistic studies of the oxidation of isoniazid by the catalase peroxidase from Mycobacterium tuberculosis. Journal of the American Chemical Society, 116: 7425-7426.
  11. Judge V, Narasimhan B, Ahuja M, Sriram D, Yogeeswari P, De Clercq E, Pannecouque C, Balzarni J, 2012. Isonicotinic acid hydrazide derivatives: synthesis, antimicrobial activity, and QSAR studies. Medicinal Chemistry Research, 21: 1451-1470.
  12. Kelode SR, 2013. Thermal and antibacterial studies of cobalt(II), nickel(II), copper(II) and zinc(II) complexes of hydrazone Schiff base. Journal of Chemical and Pharmaceutical Research, 5(6): 60-63.
  13. Krishnan R, Binkley JS, Seeger R, Pople JA, 1980. Self-consistent molecular-orbital methods. basis set for correlated wave-functions, The Journal of Chemical Physics, 72: 650–654.
  14. Kriza A, Ababei LV, Cioatera N, Rău I, Stănică N, 2010. Synthesis and structural studies of complexes of Cu, Co, Ni and Zn with isonicotinic acid hydrazide and isonicotinic acid (1-naphthylmethylene)hydrazide. Journal of the Serbian Chemical Society, 75(2): 229–242.
  15. Lee CT, Yang WT, Parr RG, 1988. Development of the colle-salvetti correlation-energy formula into a functional of the electron density. Physical Review B, 37: 785-789.
  16. Maccari R, Ottanà R, Monforte F, Vigorita MG, 2002. In-Vitro antimycobacterial activities of 2-monosubstituted isonicotinohydrazides and their cyanoborane adducts. Antimicrobial Agents and Chemotherapy, 46: 294-299.
  17. McLean AD, Chandler GS, 1980. Contracted Gaussian basis sets for molecular calculations. I. Second row atoms, Z=11–18. The Journal of Chemical Physics, 72: 5639–5648.
  18. Moller C, Plesset MS, 1934. Note on an approximation treatment for many- electron systems. Physical Review, 46: 618-622.
  19. Naveenkumar HS, Sadikun A, Ibrahim P, Loh WS, Fun HK, 2009. (E)-N'-(2,4,5-Trimethoxy­benzyl­idene)isonicotinohydrazide dihydrate. Acta Crystallographica, 65: 2540-2541.
  20. Prasad S, Agarwal RK, 2009. Synthesis, physico-chemical and biological Properties of complexes of cobalt(II) derived from hydrazones of isonicotinic acid hydrazide Journal of the Korean Chemical Society, 53: 17-26.
  21. Qurban SW, 2011. Synthesis and characterization of some transition metal complexes of Schiff base derived from isonicotinic hydrazide and O-Vanillin. Diyala Journal for Pure Sciences, 7(2): 94-104.
  22. Rassolov VA, Ratner MA, Pople JA, Redfern PC, Curtiss LA, 2001. 6–31G* basis set for third-row atoms. Journal of Computational Chemistry, 22: 976–984.
  23. Sangeetha CC, Madivanane R, Pouchaname V, Vijaya Prasath R, 2014. Experimental (FT-IR & FT - Raman) and theoretical investigation, electronic properties of quinoxaline. International Journal of ChemTech Research, 6 (5): 2854–2865.
  24. Sbarbaro JA, 1997. Multidrug-resistant tuberculosis. It is time to focus on the private sector of medicine. Chest, 111: 1149-1151.
  25. Slayden RA, Barry CE, 2000. The genetics and biochemistry of isoniazid resistance in mycobacterium tuberculosis. Microbes and Infection, 2: 659–669.
  26. Shoeb HA, Bowman BU, Ottoleghi AC, Merola AJ, 1985. Peroxidase-mediated oxidatıon of isoniazıd. Antimicrobial Agents and Chemotherapy, 27: 399-403.
  27. Sriram D, Yogeeswari P, Priya DY, 2009. Antimycobacterial activity of novel N-(substituted)-2-isonicotinoylhydrazinocarbothioamide endowed with high activity towards isoniazid resistant tuberculosis. Biomedicine & Pharmacotherapy, 63: 36-39.
  28. Tajudeen SS, Kannappan G, 2013. Synthetic, structural and pharmacological studies on some isonicotinohydrazide and benzohydrazide analogues. Journal of Pharmacy Research, 7: 534-539.
  29. Yu M, Chen X, Jing ZL, 2005. Isonicotinic acid (2-hydroxy-3-meth­oxybenzyl­idene) hydrazide. Acta Crystallographica, 61: 1345-1346.
  30. Wahab HA, Choong YS, Ibrahim P, Sadikun A, Scior T, 2009. Elucidating Isoniazid Resistance Using Molecular Modeling. Journal of Chemical Information and Modeling, 49: 97–107.
  31. Zhang Y, Heym B, Allen B, Young D, Cole S, 1992. The catalase-peroxidase gene and isoniazid resistance of Mycobacterium tuberculosis. Nature, 358: 591-593.