SavedAdd your journal

Journals / Caucasian Journal of Science / 2021 / Cilt: 8 - Sayı: 2

(4-Carbamoylphenyl)Boronic Acid: A DFT Study On The Structural And Spectral Properties

Ahmet KUNDURACIOĞLU
Pages
209–223
Publication Date
2021-12-31
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)

The calculated values and experimental results were observed to be in perfect agreement in an error margin between 0,1% and 3%.

📌 3 Key Takeaways

🎯
Objective & Hypothesis:Title compound; CAPBA was analyzed via computational methods using the DFT method in the B3LYP level and 6.31G* basis set.
📊
Key Findings & Data:The SPARTAN-14 software was used for computational analysis.
💡
Conclusion & Impact:The calculated values and experimental results were observed to be in perfect agreement in an error margin between 0,1% and 3%.
🔬Design:Research Article
📍Scope:Comprehensive Sample
⚙️Variables:DFT · Boronic acid derivatives · molecular structure

Abstract

Title compound; CAPBA was analyzed via computational methods using the DFT method in the B3LYP level and 6.31G* basis set. The SPARTAN-14 software was used for computational analysis. The calculated results were compared to experimental values from the literature. Bond lengths, bond angles, dihedral angles and electronic properties were investigated and explicated according to spectroscopic knowledge. The calculated values and experimental results were observed to be in perfect agreement in an error margin between 0,1% and 3%.

🔖

Cite This Article

KUNDURACIOĞLU, A. (2021). (4-Carbamoylphenyl)Boronic Acid: A DFT Study On The Structural And Spectral Properties. Caucasian Journal of Science, Cilt: 8 - Sayı: 2, 209–223. https://ajindex.com/articles/746153

📄 Full Text PDF Viewer

📄

PDF görüntüleyici hazırlanıyor...

References (8)

  1. Apostolova M. D., Nikolova R. P., Shivachev B. L., (2010), (4-Carbamoylphenyl)boronic acid, Acta Crystallographica Section E Crystallographic Communications 66, 1273-1279. Becke A.D., (1993), Density-functional thermochemistry. III. The role of exact exchange, Jounal of Chemical Physics 98, 5648-5652.
  2. Erdogdu Y., Güllüoǧlu M., Kurt M., (2009),
  3. DFT, FT‐Raman, FT‐IR and NMR studies of 2‐fluorophenylboronic acid, Journal of Raman Spectroscopy, 40(11), 1615-1623, Hall D.G., (2006), Structure, properties, and preparation of boronic acid derivatives. Overview of their reactions and applications. Boronic acids: preparation and applications in organic synthesis and medicine, Wiley Online library. Hehre, W., J., SPARTAN’14, (2014),
  4. Wavefunction Inc. Irvine CA, USA Hehre W. J., (2014), “SPARTAN’14 Tutorial and User's Guide”, Wavefunction, Inc. Jensen F., (2017), Introduction to Computational Chemistry, Wiley Kar A., (2003), Pharmacognosy and Pharmacobiotechnology, New Age International (P) Ltd., Publishers New Delhi Karabacak M, Kose E, Atac A, Cipiloglu Ma, Kurt M., (2012), Molecular structure investigation and spectroscopic studies on 2,3-difluorophenylboronic acid: A combined experimental and theoretical analysis. Spectrochimica Acta - Part A: Molecular and Biomolecular Spectroscopy, 97, 892-908,
  5. Lee C., Yang W., Parr R.G., (1998), Development of the Colle-Salvetti correlation-energy formula into a functional of the electron density, Physical Review B - Condensed Matter and Materials Physics 37 785-799
  6. Lu, G.-P.; Voigtritter, K. R.; Cai, C.; Lipshutz, B. H., (2012), Ligand Effects on the Stereochemical Outcome of Suzuki–Miyaura Couplings. Journal Organic Chemistry, 77(8), 3700-3703, Onishi T., (2018 ), “Quantum Computational Chemistry: Modelling and Calculation for Functional Materials”, Springer-Singapore, pp. 49‒53 Pearson R.G., (2005), Chemical hardness and density functional theory, Chemical Science Journal, 117(5), 369-377,
  7. Peter K., Vollhardt C., Schore N. E., (2011), Organic chemistry: structure and function, 6th ed. Freeman&Comp. NY-US. Rani U, Karabacak M, Tanrıverdi O, Kurt M, Sundaraganesan N., (2012), The spectroscopic (FTIR, FT-Raman, NMR and UV), first-order hyperpolarizability and HOMO-LUMO analysis of methyl boronic acid. Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy, 92(15), 67-77
  8. Sachan Ak, Pathak Sk, Sinha L, Prasad O, Karabacak M, Asiri A.M., A, (2014), combined experimental and theoretical investigation of 2-Thienylboron