Comparative experimental and theoretical studies of N-(4-ethylbenzylidene)-N'-(2-carboxyphenyl) hydrazine novel Schiff base

TUNÇ T., Tezcan H., SAĞLAM S., Dilek N.

SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY, cilt.127, ss.490-497, 2014 (SCI-Expanded) identifier identifier identifier

  • Yayın Türü: Makale / Tam Makale
  • Cilt numarası: 127
  • Basım Tarihi: 2014
  • Doi Numarası: 10.1016/j.saa.2014.02.104
  • Dergi Adı: SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY
  • Derginin Tarandığı İndeksler: Science Citation Index Expanded (SCI-EXPANDED), Scopus
  • Sayfa Sayıları: ss.490-497
  • Anahtar Kelimeler: Hydrazone, Condensation reaction, Crystal structure, DFT, SPECTRAL PROPERTIES, FORCE-FIELDS, 1,3-SUBSTITUTED PHENYL-5-PHENYLFORMAZANS, ANTIMYCOBACTERIAL ACTIVITY, NI(II) COMPLEXES, AB-INITIO, HYDRAZONES, DENSITY
  • Gazi Üniversitesi Adresli: Evet

Özet

In this work, N-(4-Methylbenzylidene)-N'-(2-carboxyphenyl) hydrazine, C15H14N2O2, Schiff base molecule has been synthesized and characterized by elemental analyses, UV-Vis and IR spectroscopy and single crystal X-ray determination. The molecule of the title compound adopt an E configuration about the azomethine C=N double bond. The benzene and phenyl rings are planar and the dihedral angle between the planes is 7.2(2)degrees. The crystal structure is stabilized by intermolecular O-H...O and intramoleculer N-H. ...O hydrogen bonding interactions. X-ray diffraction analyses show that, N-(4-Methylbenzylidene)-N'-(2-carboxyphenyl) hydrazine Schiff base molecule crystallizes in the monoclinic system, P2(1)/c space group, a = 4.392(5) angstrom, b = 22.340(5) angstrom, c = 13.528(5) angstrom, beta = 92.882(5), V= 1325.7(16) angstrom(3), Z= 4. The conformational analysis of N-(4-Methylbenzylidene)-N'-(2-carboxyphenyl) hydrazine was performed by the density functional theory (DFT) B3LYP method using the 6-311++G(d,p) basis set. Also, theoretical values of FTIR and UV-Vis were performed by the same method. The calculated geometry parameters, IR and UV-Vis results were compared with experimental results. (C) 2014 Elsevier B.V. All rights reserved.