Nonlinear optical properties, spectroscopic studies and structure of 2-hydroxy-3-methoxy-N-(2-chloro-benzyl)-benzaldehyde-imine

Unver H., Karakas A., Elmali A.

JOURNAL OF MOLECULAR STRUCTURE, cilt.702, sa.1-3, ss.49-54, 2004 (SCI-Expanded, Scopus) identifier identifier

  • Yayın Türü: Makale / Tam Makale
  • Cilt numarası: 702 Sayı: 1-3
  • Basım Tarihi: 2004
  • Doi Numarası: 10.1016/j.molstruc.2004.06.008
  • Dergi Adı: JOURNAL OF MOLECULAR STRUCTURE
  • Derginin Tarandığı İndeksler: Science Citation Index Expanded (SCI-EXPANDED), Scopus
  • Sayfa Sayıları: ss.49-54
  • Anahtar Kelimeler: Schiff base ligand, IR, UV-Visible, X-ray diffraction, ab initio calculations, CRYSTAL-STRUCTURE, 2ND-ORDER NONLINEARITY, ELECTRONIC-PROPERTIES, HYPERPOLARIZABILITIES, TAUTOMERISM
  • Ankara Üniversitesi Adresli: Hayır

Özet

2-Hydroxy-3-methoxy-N-(2-chloro-benzyl)-benzaldehyde-imine (C15H14O2NCl) has been synthesized and then, characterized by elemental analysis, X-ray analysis, IR, H-1-NMR, and UV-Visible spectroscopies. The whole molecule is not planar. Each molecule contains a strong O-(HN)-N-... hydrogen bond. To investigate the microscopic second-order nonlinear optical mechanism, the ab initio calculations of the electric dipole moments (mu) and the first hyperpolarizabilities (beta) on model ligand have been performed using the FF MP2 method. The ab initio results reveal that the title compound has relatively good nonlinear optical properties. (C) 2004 Elsevier B.V. All rights reserved.