Characterization of 3 fluoro-4-formylphenylboronic acid molecule with Density Functional Theory
Yıl: 2018 Cilt: 22 Sayı: 6 Sayfa Aralığı: 1886 - 1892 Metin Dili: İngilizce DOI: 10.16984/saufenbilder.423358 İndeks Tarihi: 01-11-2019
Characterization of 3 fluoro-4-formylphenylboronic acid molecule with Density Functional Theory
Öz: The geometric structure of 3-fluoro-4-fomylphenylboronic acid (3-4FPBA) molecule were investigated withDFT/B3LYP/6-311++G(d,p) level. The FT-IR and FT-Raman spectra were recorded for the title molecule.Theoretical wavenumber and Mulliken charges were also calculated by using the same method and comparedtheoretical wavenumber with experimental wavenumbers (FT-IR and FT-Raman) which have a good agreement.Furthermore, electronic structure properties of in the title molecule such as HOMO-LUMO and MolecularElectrostatic Potential (MEP) were investigated by TD-DFT method.
Anahtar Kelime: Belge Türü: Makale Makale Türü: Araştırma Makalesi Erişim Türü: Erişime Açık
- E. Frankland, B.F. Duppa, Justus Liebigs Annalen der Chem 115 (3) (1860) 319–322.
- N.A. Petasis, Aust. J. Chem. 60 (2007) 795–798.
- J.N. Cambre, B.S. Sumerlin, Polymer 52 (2011) 4631–4643.
- M.R. Stabile, W.G. Lai, G. DeSantis, M. Gold, J.B. Jones, Bioorg. Med. Chem. Lett. 21 (1996) 2501–2506.
- P.R. Westmark, B.D. Smith, J. Pharm. Sci. 85 (1996) 266–269.
- X. Chen, G. Liang, D. Whitmire, J.P. Bowen, J. Phys. Org. Chem. 11 (1988),378-386.
- W. Tjarks, A.K.M. Anisuzzaman, L. Liu, S.H. Soloway, R.F. Barth, D.J. Perkins, D.M. Adams, J. Med. Chem. 35 (1992). 16228-11633.
- Y. Yamamoto, Pure Appl. Chem. 63 (1991) 423– 426.
- F. Alam, A.H. Soloway, R.F. Barth, N. Mafune, D.M. Adam, W.H. Knoth, J. Med. Chem. 32 (1989) 2326–2330.
- Meud, A., Erbes, M., Forstinker, K., US Patent No. 2002/0 161, p. 230, 2002.
- Freeman, A., Segal, R., Dror, Y., US Patent No. 7.825.104, B2, 2010.
- Thornfeldt C. R., , Elias, P. M., Feingold, K. R., Holleran, W. M., US Patent No. 6,190,894, B1, 2001.
- Weston, S., Shoichet, B., US Patent No. 6,075,014, A, 2000.
- Shoichet, B., Weston, S., US Patent No. 6,184,363, B1, 2001.
- Faniran, J. A., Shurvell, H. F., Infrared spectra of phenylboronic acid (normal and deuterated) and diphenyl phenylboronate, Can. J. Chem., 46, 12, pp 2089-2095, 1968.
- Rettig, S. J., Trotter, J., Can. J. Chem., 55, 3071– 3075, 1977.
- M. J. Frisch, G.W. Trucks, H.B. Schlegel, G.E. Scuseria, M.A. Robb, J. R. Cross, J.B. Cheeseman, Gaussian 09, Revision A. 1 edn, Gaussian. Inc., Wallingford, CT, 2009.
- P. Hohenberg, W. Kohn, “Inhomogeneous Electron Gas”, Physical Review, vol. 136, pp. B864, 1964.
- A.D. Becke, “Density‐functional thermochemistry. III. The role of exact exchange”, Journal of Chemical Physics, vol. 98, pp. 5648, 1993.
- Y.M. Wu, C.C. Dong, S. Liu, H.-J. Zhu, Y.-Z. Wu, Acta Cryst. E 62 (2006) o4236–o4237.
- 3 floro
- Sundaraganesan, N., Ilakiamani, S., Salem, H., Wojciechowski, P.M., Michalska, D., Spectrochim. Acta A 61, 2995–3001, 2005.
- Faniran, J. A., Shurvell, H. F., Infrared spectra of phenylboronic acid (normal and deuterated) and diphenyl phenylboronate, Can. J. Chem., 46, 12, pp 2089-2095, 1968.
- Erdogdu, Y., Güllüoğlu, M. T., Kurt, M., J. Raman Spectrosc. 40, 1615–1623, 2009.
- Karabacak, M., Kose, E., Atac, A., Cipiloglu, M. A., Kurt, M., Spectrochim. Acta Part A 97, 892– 908, 2012.
- Eaton, V. J., Steele, D., J. Mol. Spectrosc. ,48, 446–458, 1973.
- Pearce, R.A.R., Steele, D., Radcliffe, K.J., J. Mol. Struct. 15, 409–414, 1973.
- Narasimham, N. A., El-Saban, M. Z., Rud- Nielson, J., J. Chem. Phys. 24, 420–433, 1956.
- Silverstein, M., Basseler, G. C., Morill, C., Spectrometric Identification of Organic Compounds, Wiley: New York, 2001.
- Kurt, M., Sertbakan, T. R., Özduran, M., Karabacak, M., J. Mol. Struct., 921, 178–187, 2009.
- Ayyappan, S., Sundaraganesan, N., Kurt, M., Sertbakan, T.R., Özduran, M., J. Raman Spectrosc. 41, 1379–1387, 2010.
- Kurt, M., J. Mol. Struct. 874, 159–169, 2000
- M. Arivazhagan, D. Anitha Rexalin, “FT-IR, FTRaman, NMR studies and ab initio-HF, DFTB3LYP vibrational analysis of 4-chloro-2- fluoroaniline”, Spectrochimica Acta A, vol. 96, pp. 668–676, 2012.
- Pearson, R., Absolute electronegativity and hardness: applications to organic chemistry, J. Org.Chem., 54, 1423-1430, 1989.
- Gruber, C., Buss, V., Quantum-mechanically calculated properties for the development of quantitative structure-activity relationships (QSAR’S), pKA-values of phenols and aromatic and aliphatic carboxylic acids, Chemosphere, 19, 1595–1609, 1989.
- Karelson, M., Lobanov, V.S., Quantum-chemical descriptors in QSAR/QSPR studies. Chemical Reviews, 96, 1027-1043, 1996.
- Hohenberg, P., Kohn, W., Inhomogeneous Electron Gas, Physics Review, 136 (3B), 864, 1964.
| APA | babur şaş e, Kurt M (2018). Characterization of 3 fluoro-4-formylphenylboronic acid molecule with Density Functional Theory. , 1886 - 1892. 10.16984/saufenbilder.423358 |
| Chicago | babur şaş emine,Kurt Mustafa Characterization of 3 fluoro-4-formylphenylboronic acid molecule with Density Functional Theory. (2018): 1886 - 1892. 10.16984/saufenbilder.423358 |
| MLA | babur şaş emine,Kurt Mustafa Characterization of 3 fluoro-4-formylphenylboronic acid molecule with Density Functional Theory. , 2018, ss.1886 - 1892. 10.16984/saufenbilder.423358 |
| AMA | babur şaş e,Kurt M Characterization of 3 fluoro-4-formylphenylboronic acid molecule with Density Functional Theory. . 2018; 1886 - 1892. 10.16984/saufenbilder.423358 |
| Vancouver | babur şaş e,Kurt M Characterization of 3 fluoro-4-formylphenylboronic acid molecule with Density Functional Theory. . 2018; 1886 - 1892. 10.16984/saufenbilder.423358 |
| IEEE | babur şaş e,Kurt M "Characterization of 3 fluoro-4-formylphenylboronic acid molecule with Density Functional Theory." , ss.1886 - 1892, 2018. 10.16984/saufenbilder.423358 |
| ISNAD | babur şaş, emine - Kurt, Mustafa. "Characterization of 3 fluoro-4-formylphenylboronic acid molecule with Density Functional Theory". (2018), 1886-1892. https://doi.org/10.16984/saufenbilder.423358 |
| APA | babur şaş e, Kurt M (2018). Characterization of 3 fluoro-4-formylphenylboronic acid molecule with Density Functional Theory. Sakarya Üniversitesi Fen Bilimleri Enstitüsü Dergisi, 22(6), 1886 - 1892. 10.16984/saufenbilder.423358 |
| Chicago | babur şaş emine,Kurt Mustafa Characterization of 3 fluoro-4-formylphenylboronic acid molecule with Density Functional Theory. Sakarya Üniversitesi Fen Bilimleri Enstitüsü Dergisi 22, no.6 (2018): 1886 - 1892. 10.16984/saufenbilder.423358 |
| MLA | babur şaş emine,Kurt Mustafa Characterization of 3 fluoro-4-formylphenylboronic acid molecule with Density Functional Theory. Sakarya Üniversitesi Fen Bilimleri Enstitüsü Dergisi, vol.22, no.6, 2018, ss.1886 - 1892. 10.16984/saufenbilder.423358 |
| AMA | babur şaş e,Kurt M Characterization of 3 fluoro-4-formylphenylboronic acid molecule with Density Functional Theory. Sakarya Üniversitesi Fen Bilimleri Enstitüsü Dergisi. 2018; 22(6): 1886 - 1892. 10.16984/saufenbilder.423358 |
| Vancouver | babur şaş e,Kurt M Characterization of 3 fluoro-4-formylphenylboronic acid molecule with Density Functional Theory. Sakarya Üniversitesi Fen Bilimleri Enstitüsü Dergisi. 2018; 22(6): 1886 - 1892. 10.16984/saufenbilder.423358 |
| IEEE | babur şaş e,Kurt M "Characterization of 3 fluoro-4-formylphenylboronic acid molecule with Density Functional Theory." Sakarya Üniversitesi Fen Bilimleri Enstitüsü Dergisi, 22, ss.1886 - 1892, 2018. 10.16984/saufenbilder.423358 |
| ISNAD | babur şaş, emine - Kurt, Mustafa. "Characterization of 3 fluoro-4-formylphenylboronic acid molecule with Density Functional Theory". Sakarya Üniversitesi Fen Bilimleri Enstitüsü Dergisi 22/6 (2018), 1886-1892. https://doi.org/10.16984/saufenbilder.423358 |
