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Synthesis, X-ray and Quantum Chemical Characterizations Studies on (E)-2- Bromo-4-chloro-6-[(4-chloro-2,5-dimethoxyphenylimino)methyl]phenol Compound

Yıl 2017, Cilt: 30 Sayı: 4, 531 - 543, 11.12.2017

Öz

In the present work, new Schiff-base derivative of (E)-2-bromo-4-chloro-6-[(4-chloro-2,5-dimethoxyphenylimino)methyl]phenol,
formula sum is given by C15H12BrCl2NO3
(I), has been synthesized and
characterized by single-crystal X-ray diffraction and density functional theory
(DFT) molecular orbital calculations. The title compound displays O-H…N
intramolecular, weak C-H…O, C-H…Cl intermolecular and a weak π-π stacking
interactions which influence crystal packing. The experimental results were
compared to the theoretical ones, obtained at DFT level. Theoretical electronic
structure calculations of the B3LYP/6-311G(d,p) level were performed optimize
the molecular geometry. The values of the total dipol moment (μ), linear polarizability (α) and the first hyper polarizability (β) of the investigated compound were computed
using B3LYP/6-311G(d,p) calculations. The energetic behaviors of (I) in different solvents were examined
using by time-dependent DFT method by applying the polarizable continuum model.
Mulliken population analysis, frontier molecular orbitals, molecular
electrostatic potential and thermodynamic properties were also calculated.

Kaynakça

  • [1] Kajal, A., Bala, S., Kamboj, S., Sharma, N. and Sainiet, V., “Schiff bases: A Versatile Pharmacophore”, J. Catal., 2013:1-14, (2013).
  • [2] Abu-Dief, A.M. and Mohamed, I’M., “A review on versatile applications of transition metal complexes incorporating Schiff bases”, Beni-Suef Univ. J. Appl. Sci., 4(2): 119-133, (2015).
  • [3] Kostova, I. and Saso, L., “Advances in research of Schiff-base metal complexes as potent antioxidants”, Curr. Med. Chem., 20(36): 4609-4632, (2013).
  • [4] Dhar D.N. and Taploo, C.L., “Schiff bases and their applications”, J. Sci. and Indust. Res., 41(8): 501-506, (1982).
  • [5] Bruker (2013). APEX-II, SAINT and SADABS. Bruker AXS Inc., Madison, Wisconsin, USA.
  • [6] Sheldrick, G.M., “A short history of SHELXS”, Acta Crystallogr., A64(1): 112-122, (2008).
  • [7] Sheldrick, G.M., “Crystal structure refinement with SHELXL”, Acta Crystallogr., C71(1): 3-8, (2015).
  • [8] Farrugia, L.J., “WinGX and ORTEP for Windows: an update”, J. Appl. Crystallogr., 45, 849-854, (2012).
  • [9] Mercury, Version 3.5.1; CCDC, available online via ccdc.cam.ac.uk/products/mercury.
  • [10] Gaussian 03, Revision B.01, Gaussian Inc., Wallingford CT, (2004).
Yıl 2017, Cilt: 30 Sayı: 4, 531 - 543, 11.12.2017

Öz

Kaynakça

  • [1] Kajal, A., Bala, S., Kamboj, S., Sharma, N. and Sainiet, V., “Schiff bases: A Versatile Pharmacophore”, J. Catal., 2013:1-14, (2013).
  • [2] Abu-Dief, A.M. and Mohamed, I’M., “A review on versatile applications of transition metal complexes incorporating Schiff bases”, Beni-Suef Univ. J. Appl. Sci., 4(2): 119-133, (2015).
  • [3] Kostova, I. and Saso, L., “Advances in research of Schiff-base metal complexes as potent antioxidants”, Curr. Med. Chem., 20(36): 4609-4632, (2013).
  • [4] Dhar D.N. and Taploo, C.L., “Schiff bases and their applications”, J. Sci. and Indust. Res., 41(8): 501-506, (1982).
  • [5] Bruker (2013). APEX-II, SAINT and SADABS. Bruker AXS Inc., Madison, Wisconsin, USA.
  • [6] Sheldrick, G.M., “A short history of SHELXS”, Acta Crystallogr., A64(1): 112-122, (2008).
  • [7] Sheldrick, G.M., “Crystal structure refinement with SHELXL”, Acta Crystallogr., C71(1): 3-8, (2015).
  • [8] Farrugia, L.J., “WinGX and ORTEP for Windows: an update”, J. Appl. Crystallogr., 45, 849-854, (2012).
  • [9] Mercury, Version 3.5.1; CCDC, available online via ccdc.cam.ac.uk/products/mercury.
  • [10] Gaussian 03, Revision B.01, Gaussian Inc., Wallingford CT, (2004).
Toplam 10 adet kaynakça vardır.

Ayrıntılar

Birincil Dil İngilizce
Bölüm Physics
Yazarlar

CEM CÜNEYT Ersanlı

Yayımlanma Tarihi 11 Aralık 2017
Yayımlandığı Sayı Yıl 2017 Cilt: 30 Sayı: 4

Kaynak Göster

APA Ersanlı, C. C. (2017). Synthesis, X-ray and Quantum Chemical Characterizations Studies on (E)-2- Bromo-4-chloro-6-[(4-chloro-2,5-dimethoxyphenylimino)methyl]phenol Compound. Gazi University Journal of Science, 30(4), 531-543.
AMA Ersanlı CC. Synthesis, X-ray and Quantum Chemical Characterizations Studies on (E)-2- Bromo-4-chloro-6-[(4-chloro-2,5-dimethoxyphenylimino)methyl]phenol Compound. Gazi University Journal of Science. Aralık 2017;30(4):531-543.
Chicago Ersanlı, CEM CÜNEYT. “Synthesis, X-Ray and Quantum Chemical Characterizations Studies on (E)-2- Bromo-4-Chloro-6-[(4-Chloro-2,5-dimethoxyphenylimino)methyl]phenol Compound”. Gazi University Journal of Science 30, sy. 4 (Aralık 2017): 531-43.
EndNote Ersanlı CC (01 Aralık 2017) Synthesis, X-ray and Quantum Chemical Characterizations Studies on (E)-2- Bromo-4-chloro-6-[(4-chloro-2,5-dimethoxyphenylimino)methyl]phenol Compound. Gazi University Journal of Science 30 4 531–543.
IEEE C. C. Ersanlı, “Synthesis, X-ray and Quantum Chemical Characterizations Studies on (E)-2- Bromo-4-chloro-6-[(4-chloro-2,5-dimethoxyphenylimino)methyl]phenol Compound”, Gazi University Journal of Science, c. 30, sy. 4, ss. 531–543, 2017.
ISNAD Ersanlı, CEM CÜNEYT. “Synthesis, X-Ray and Quantum Chemical Characterizations Studies on (E)-2- Bromo-4-Chloro-6-[(4-Chloro-2,5-dimethoxyphenylimino)methyl]phenol Compound”. Gazi University Journal of Science 30/4 (Aralık 2017), 531-543.
JAMA Ersanlı CC. Synthesis, X-ray and Quantum Chemical Characterizations Studies on (E)-2- Bromo-4-chloro-6-[(4-chloro-2,5-dimethoxyphenylimino)methyl]phenol Compound. Gazi University Journal of Science. 2017;30:531–543.
MLA Ersanlı, CEM CÜNEYT. “Synthesis, X-Ray and Quantum Chemical Characterizations Studies on (E)-2- Bromo-4-Chloro-6-[(4-Chloro-2,5-dimethoxyphenylimino)methyl]phenol Compound”. Gazi University Journal of Science, c. 30, sy. 4, 2017, ss. 531-43.
Vancouver Ersanlı CC. Synthesis, X-ray and Quantum Chemical Characterizations Studies on (E)-2- Bromo-4-chloro-6-[(4-chloro-2,5-dimethoxyphenylimino)methyl]phenol Compound. Gazi University Journal of Science. 2017;30(4):531-43.