SavedAdd your journal

Journals / Erzincan Üniversitesi Fen Bilimleri Enstitüsü Dergisi / 2019 / Cilt: 12 - Sayı: 2

Investigation of Structural, Electronic and Spectroscopic Properties of Novel 5-(Diethylamino)-2-[((2-mercapto-1H-benzo[d]imidazol-5-yl)imino)methyl]phenol

Yeni 5-(Dietilamino)-2-[((2-merkapto-1H-benzo[d]imidazol-5-il)imino)metil]fenol Bileşiğinin Yapısal, Elektronik ve Spektroskopik Özelliklerinin İncelenmesi

Hilal MEDETALİBEYOĞLU
Faruk KARDAŞ
Murat BEYTUR
Onur AKYILDIRIM
Pages
990–1007
Publication Date
2019-08-31
DOI
—
🏛️Bibliographic metadata and full text access for this article are provided via DergiPark.
DergiPark Record ↗
✨

AI Summary & Key Takeaways

AI Insight
⚡ TL;DR(Too Long; Didn't Read)

However, theoretical vibration frequencies are compared with experimental results obtained vibrational frequencies.

📌 3 Key Takeaways

🎯
Objective & Hypothesis:In this article, the structural parameters(dihedral angles, bond lengths and bond angles), HOMO (the highest occupied molecular orbital) and LUMO (the lowest unoccupied molecular orbital) energies, vibrational frequencies, thermodynamic and electronic properties (thermal capacity, rotation constants, entropy, total energy, electronegativity, electron affinity, chemical softness and hardness), Mulliken atomic charges and 13C-1H NMR chemical shift values of novel 5-(diethylamino)-2-[((2-mercapto-1H-benzo[d]imidazol-5-yl)imino)methyl]phenol have been calculated by using Gaussian09W program.
📊
Key Findings & Data:The spectroscopic and geometric parameters of the molecule in the ground state have been performed by using density functional method (B3LYP/B3PW91) and Hartree-Fock (HF) with the 6-311++G(d) basis set.
💡
Conclusion & Impact:However, theoretical vibration frequencies are compared with experimental results obtained vibrational frequencies.
🔬Design:Research Article
📍Scope:Comprehensive Sample
⚙️Variables:Schiff bazı · B3LYP · B3PW91

Abstract

In this article, the structural parameters(dihedral angles, bond lengths and bond angles), HOMO (the highest occupied molecular orbital) and LUMO (the lowest unoccupied molecular orbital) energies, vibrational frequencies, thermodynamic and electronic properties (thermal capacity, rotation constants, entropy, total energy, electronegativity, electron affinity, chemical softness and hardness), Mulliken atomic charges and 13C-1H NMR chemical shift values of novel 5-(diethylamino)-2-[((2-mercapto-1H-benzo[d]imidazol-5-yl)imino)methyl]phenol have been calculated by using Gaussian09W program. The spectroscopic and geometric parameters of the molecule in the ground state have been performed by using density functional method (B3LYP/B3PW91) and Hartree-Fock (HF) with the 6-311++G(d) basis set. However, theoretical vibration frequencies are compared with experimental results obtained vibrational frequencies.

Özet

Bu makalede, yeni 5-(dietilamino)-2-[((2-merkapto-1H-benzo[d]imidazol-5-il)imino)metil]fenol bileşiğinin yapısal parametreleri (dihedral açıları, bağ uzunlukları ve bağ açıları), HOMO (en yüksek dolu moleküler orbital) ve LUMO (en düşük boş moleküler orbital) enerjileri, titreşim frekansları, termodinamik ve elektronik özellikleri (termal kapasite, dönme sabitleri, entropi, toplam enerji, elektronegativite, elektron ilgisi, kimyasal yumuşaklık ve sertlik), Mulliken atomik yükleri ve 13C-1H NMR kimyasal kayma verileri Gaussian09W programı kullanılarak hesaplanmıştır. Molekülün spektroskopik ve geometrik parametreleri yoğunluk fonksiyoneli metodu (B3LYP/B3PW91) ve Hartree-Fock (HF) metodu kullanılarak 6-311++G(d,p) baz seti ile gaz fazında temel halde hesaplamalar gerçekleştirilmiştir. Bununla birlikte infrared spektroskopisi ve 13C-1H NMR kimyasal kayma değerleri deneysel değerler ile karşılaştırılmıştır.

🔖

Cite This Article

MEDETALİBEYOĞLU, H., KARDAŞ, F., BEYTUR, M., AKYILDIRIM, O. (2019). Investigation of Structural, Electronic and Spectroscopic Properties of Novel 5-(Diethylamino)-2-[((2-mercapto-1H-benzo[d]imidazol-5-yl)imino)methyl]phenol. Erzincan Üniversitesi Fen Bilimleri Enstitüsü Dergisi, Cilt: 12 - Sayı: 2, 990–1007. https://ajindex.com/articles/233978

📄 Full Text PDF Viewer

📄

PDF görüntüleyici hazırlanıyor...

References (12)

  1. Al Zoubi, W., Al Mohanna, N. 2014. “Membrane sensors based on Schiff bases aschelating ionophores −A review”, Spectrochimica Acta Part A, 132, 854–870.
  2. Banerjee, S., Chakravarty, A.R. 2015. “Metal complexes of curcumin for cellular imaging, targeting, and photoinduced anticancer activity”, Accounts of Chemical Research, 48(7), (2015), 2075–2083.
  3. Becke, A.D. 1988. “Density-functional exchange-energy approximation with correctasymptotic behavior”, Physical review A: General physics, 38(6), 3098-3100.
  4. Becke, A.D. 1993. “Density‐functional thermochemistry. III. The role of exact Exchange”. The Journal of Chemical Physics, 98, 372-377.
  5. Bing, Q., Wang, L., Li, D., Wang, G. 2018. “A new high selective and sensitive turn-on fluorescent and ratiometric absorption chemosensor for Cu2+ based on benzimidazole in aqueous solution and its application in live cell”, Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy, 202, 305–313.
  6. Cheeseman, J.R., Trucks, G.W., Keith T.A., and Frisch, M.J. 1996. “A Comparison of Models for Calculating Nuclear Magnetic Resonance Shielding Tensors,” The Journal of Chemical Physics, 104, 5497-509.
  7. Cheng, J.H., Gou, F., Zhang, X.H., Shen, G.Y., Zhou, X.G., Xiang, H.F. 2016. “A class of multi responsive colorimetric and fluorescent pH probes via three different reaction mechanisms of salen complexes: a selective and accurate pH measurement”, Inorganic Chemistry, 55, 9221–9229.
  8. Dennington, R., Keith, T., Millam, J. 2009.
  9. GaussView, Version 5, Semichem Inc., Shawnee Mission KS. Dubey, R., Yerrasani, R., Karunakar M., Singh, A. K., Gupta R., Ganesan, V., Rao, T.R. 2017. “Benzimidazole based mesogenic Schiff-bases: Synthesis and characterization” Journal of Molecular Liquids, 240, 106–114.
  10. Fleming, I. (1991). “Frontier Orbitals and Organic Chemical Reactions”, 249. Frisch, M.J., Trucks, G.W., Schlegel, H.B., Scuseria,.G.E., Robb, M.A., Cheeseman, J.R., Scalmani, G., Barone, V., Mennucci, et al. (2011). “Computer Theorical Chemstry” Wallingford CT, 93-101.
  11. Ghosh, P., Chowdhury, A.R., Saha, S.K., Ghosh, M., Pal, M., Murmu, N.C., Banerjee, P. 2015. “Synthesis and characterization of redox non-innocent cobalt (III) complexes of a O,N,O donor ligand: Radical generation, semi-conductivity, antibacterial and anticancer activities”, Inorganica Chimica Acta, 1 (429), 99–108.
  12. Goh, H., Ko, Y.G., Nam, T.K., Singh, A., Singh, N., Jang, D.O. 2016. “A benzimidazole-based fluorescent chemosensor for Cu2+ recognition and its complex for sensing H