Araştırma Makalesi
PDF Zotero Mendeley EndNote BibTex Kaynak Göster

Yıl 2021, Cilt 11, Sayı 1, 17 - 21, 13.06.2021
https://doi.org/10.17678/beuscitech.907056

Öz

Kaynakça

  • Bouasla, S., Amaro-Gahete J., Esquivel, D., López, M.I., Jiménez-Sanchidrián, C., Teguiche, M., Romero-Salguero, F. 2017. Coumarin derivatives solvent-free synthesis under microwave irradiation over heterogeneous solid catalysts. Molecules, 22 (12), 2072-2080.
  • Kolancılar, H. 2019. DFT Yöntemi Kullanılarak 1,3-Bis-{(2-Aminobenzoil) Amino} Propanın Teorik Hesaplamaları ve Bu Değerlerin Literatürdeki Deneysel Değerler ile Karşılaştırılması. Düzce Üniversitesi Bilim ve Teknoloji Dergisi, 7 (3), 1319-1334
  • Abdel, M.S.A., Hamed E., Saif, M., Hafez S. 2018. Binding, and thermodynamics of βcyclodextrin inclusion complexes with some coumarin laser dyes and coumarin-based enzyme substrates: a simulation study. Journal of Inclusion Phenomena and Macrocyclic Chemistry, 92 (3), 319-327.
  • Yu, T., Zhu, Z., Bao Y., Zhao, Y., Liu, X., Zhang, H. 2017. Investigation of novel carbazolefunctionalized coumarin derivatives as organic luminescent materials. Dyes and Pigments, 147 (1), 260-269.
  • Babinski, D., Soltani, O., Frantz, D.E. 2008. Stereoselective synthesis of acetoacetate-derived enol triflates. Organic Letters, 10 (13), 2901-2904.
  • Vignale, G., Rasolt, M., 1987. Density-functional theory in strong magnetic fields. Phys. Rev. Lett. 59, 2360–2363.
  • Arunagiri, C., Arivazhagan, M., Subashini, A., Maruthaiveeran, N. 2014. Theoretical and experimental calculations, Mulliken charges and thermodynamic properties of 4-chloro-2-nitroanisole. Spectrochim. Acta Part A Mol.Biomol. Spectrosc, 131, 647-656.
  • Karakas, S,E.¸ Dereli, Ö. 2013. Molecular structure and vibrational spectra of 7-Methoxy-4-methylcoumarin by density functional method. J Mol Struct.1052, 214-20.
  • Lin-Vien, D., Fateley, WG., Grasselli, J.G., Colthup, N.B.,1991. The Handbook of Infrared and Raman Characteristic Frequencies of Organic Molecules, Academic Press.
  • Fleming, J., 1976. Frontier Orbitals and Organic Chemical Reactions, John Wiley, London.
  • Lee, C., Yang, W., Parr, R.G., 1988. Local softness and chemical reactivity in the molecules CO, SCN− and H2CO. Journal of Molecular Structure: Theochem, 163, 305-313.
  • Luque, F.J., López, J.M., Orozco, M., 2000. Perspective on Electrostatic interactions of a solute with a continuum. A direct utilization of ab initio molecular potentials for the prevision of solvent effects. Theoretical Chemistry Accounts, 103, 343-345.
  • Sebastian. S., Sundaraganesan. N., 2010. The spectroscopic (FT-IR, FT-IR gas phase, FT-Raman and UV) and NBO analysis of 4-Hydroxypiperidine by density functional method. Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy, 75 (3), 941-952.

Spectroscopic characterization and structural insights of 4-Coumarinyl-4-nitrobenzoate using vibrational and quantum chemical calculations

Yıl 2021, Cilt 11, Sayı 1, 17 - 21, 13.06.2021
https://doi.org/10.17678/beuscitech.907056

Öz

The aim of the study was to synthesize 4-Coumarinyl-4-nitrobenzoate and detect its experimental and theoretical properties. 4-Coumarinyl-4-nitrobenzoate was synthesized using by the nucleophilic adduction-separation reaction of aroyl compounds. In this context 4-coumarinyl 4-nitrobenzoate compound has been characterized both experimentally and theoretically by using quantum chemical calculations and spectral techniques. Quantum chemical calculations such as the molecular geometry, geometric structure, and geometric parameters of the title compound were calculated with the 6-311G (d, p) basis set. Quantum chemical calculations of electronic properties such as energy difference between HOMO-LUMO, chemical hardness and chemical softness were made. Molecular electrostatic potential (MEP) surface of 4-Coumarinyl-4-nitrobenzoate was obtained.

Kaynakça

  • Bouasla, S., Amaro-Gahete J., Esquivel, D., López, M.I., Jiménez-Sanchidrián, C., Teguiche, M., Romero-Salguero, F. 2017. Coumarin derivatives solvent-free synthesis under microwave irradiation over heterogeneous solid catalysts. Molecules, 22 (12), 2072-2080.
  • Kolancılar, H. 2019. DFT Yöntemi Kullanılarak 1,3-Bis-{(2-Aminobenzoil) Amino} Propanın Teorik Hesaplamaları ve Bu Değerlerin Literatürdeki Deneysel Değerler ile Karşılaştırılması. Düzce Üniversitesi Bilim ve Teknoloji Dergisi, 7 (3), 1319-1334
  • Abdel, M.S.A., Hamed E., Saif, M., Hafez S. 2018. Binding, and thermodynamics of βcyclodextrin inclusion complexes with some coumarin laser dyes and coumarin-based enzyme substrates: a simulation study. Journal of Inclusion Phenomena and Macrocyclic Chemistry, 92 (3), 319-327.
  • Yu, T., Zhu, Z., Bao Y., Zhao, Y., Liu, X., Zhang, H. 2017. Investigation of novel carbazolefunctionalized coumarin derivatives as organic luminescent materials. Dyes and Pigments, 147 (1), 260-269.
  • Babinski, D., Soltani, O., Frantz, D.E. 2008. Stereoselective synthesis of acetoacetate-derived enol triflates. Organic Letters, 10 (13), 2901-2904.
  • Vignale, G., Rasolt, M., 1987. Density-functional theory in strong magnetic fields. Phys. Rev. Lett. 59, 2360–2363.
  • Arunagiri, C., Arivazhagan, M., Subashini, A., Maruthaiveeran, N. 2014. Theoretical and experimental calculations, Mulliken charges and thermodynamic properties of 4-chloro-2-nitroanisole. Spectrochim. Acta Part A Mol.Biomol. Spectrosc, 131, 647-656.
  • Karakas, S,E.¸ Dereli, Ö. 2013. Molecular structure and vibrational spectra of 7-Methoxy-4-methylcoumarin by density functional method. J Mol Struct.1052, 214-20.
  • Lin-Vien, D., Fateley, WG., Grasselli, J.G., Colthup, N.B.,1991. The Handbook of Infrared and Raman Characteristic Frequencies of Organic Molecules, Academic Press.
  • Fleming, J., 1976. Frontier Orbitals and Organic Chemical Reactions, John Wiley, London.
  • Lee, C., Yang, W., Parr, R.G., 1988. Local softness and chemical reactivity in the molecules CO, SCN− and H2CO. Journal of Molecular Structure: Theochem, 163, 305-313.
  • Luque, F.J., López, J.M., Orozco, M., 2000. Perspective on Electrostatic interactions of a solute with a continuum. A direct utilization of ab initio molecular potentials for the prevision of solvent effects. Theoretical Chemistry Accounts, 103, 343-345.
  • Sebastian. S., Sundaraganesan. N., 2010. The spectroscopic (FT-IR, FT-IR gas phase, FT-Raman and UV) and NBO analysis of 4-Hydroxypiperidine by density functional method. Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy, 75 (3), 941-952.

Ayrıntılar

Birincil Dil İngilizce
Konular Fen
Bölüm Articles
Yazarlar

Kamuran SARAÇ (Sorumlu Yazar)
YÜZÜNCÜ YIL ÜNİVERSİTESİ, FEN BİLİMLERİ ENSTİTÜSÜ, KİMYA (YL) (BİTLİS EREN ÜNİV. ORTAK)
0000-0001-6684-8969
Türkiye

Yayımlanma Tarihi 13 Haziran 2021
Başvuru Tarihi 31 Mart 2021
Kabul Tarihi 27 Nisan 2021
Yayınlandığı Sayı Yıl 2021, Cilt 11, Sayı 1

Kaynak Göster

Bibtex @araştırma makalesi { beuscitech907056, journal = {Bitlis Eren University Journal of Science and Technology}, issn = {}, eissn = {2146-7706}, address = {}, publisher = {Bitlis Eren Üniversitesi}, year = {2021}, volume = {11}, pages = {17 - 21}, doi = {10.17678/beuscitech.907056}, title = {Spectroscopic characterization and structural insights of 4-Coumarinyl-4-nitrobenzoate using vibrational and quantum chemical calculations}, key = {cite}, author = {Saraç, Kamuran} }
APA Saraç, K. (2021). Spectroscopic characterization and structural insights of 4-Coumarinyl-4-nitrobenzoate using vibrational and quantum chemical calculations . Bitlis Eren University Journal of Science and Technology , 11 (1) , 17-21 . DOI: 10.17678/beuscitech.907056
MLA Saraç, K. "Spectroscopic characterization and structural insights of 4-Coumarinyl-4-nitrobenzoate using vibrational and quantum chemical calculations" . Bitlis Eren University Journal of Science and Technology 11 (2021 ): 17-21 <https://dergipark.org.tr/tr/pub/beuscitech/issue/62782/907056>
Chicago Saraç, K. "Spectroscopic characterization and structural insights of 4-Coumarinyl-4-nitrobenzoate using vibrational and quantum chemical calculations". Bitlis Eren University Journal of Science and Technology 11 (2021 ): 17-21
RIS TY - JOUR T1 - Spectroscopic characterization and structural insights of 4-Coumarinyl-4-nitrobenzoate using vibrational and quantum chemical calculations AU - Kamuran Saraç Y1 - 2021 PY - 2021 N1 - doi: 10.17678/beuscitech.907056 DO - 10.17678/beuscitech.907056 T2 - Bitlis Eren University Journal of Science and Technology JF - Journal JO - JOR SP - 17 EP - 21 VL - 11 IS - 1 SN - -2146-7706 M3 - doi: 10.17678/beuscitech.907056 UR - https://doi.org/10.17678/beuscitech.907056 Y2 - 2021 ER -
EndNote %0 Bitlis Eren University Journal of Science and Technology Spectroscopic characterization and structural insights of 4-Coumarinyl-4-nitrobenzoate using vibrational and quantum chemical calculations %A Kamuran Saraç %T Spectroscopic characterization and structural insights of 4-Coumarinyl-4-nitrobenzoate using vibrational and quantum chemical calculations %D 2021 %J Bitlis Eren University Journal of Science and Technology %P -2146-7706 %V 11 %N 1 %R doi: 10.17678/beuscitech.907056 %U 10.17678/beuscitech.907056
ISNAD Saraç, Kamuran . "Spectroscopic characterization and structural insights of 4-Coumarinyl-4-nitrobenzoate using vibrational and quantum chemical calculations". Bitlis Eren University Journal of Science and Technology 11 / 1 (Haziran 2021): 17-21 . https://doi.org/10.17678/beuscitech.907056
AMA Saraç K. Spectroscopic characterization and structural insights of 4-Coumarinyl-4-nitrobenzoate using vibrational and quantum chemical calculations. Bitlis Eren University Journal of Science and Technology. 2021; 11(1): 17-21.
Vancouver Saraç K. Spectroscopic characterization and structural insights of 4-Coumarinyl-4-nitrobenzoate using vibrational and quantum chemical calculations. Bitlis Eren University Journal of Science and Technology. 2021; 11(1): 17-21.
IEEE K. Saraç , "Spectroscopic characterization and structural insights of 4-Coumarinyl-4-nitrobenzoate using vibrational and quantum chemical calculations", Bitlis Eren University Journal of Science and Technology, c. 11, sayı. 1, ss. 17-21, Haz. 2021, doi:10.17678/beuscitech.907056