Structure, Spectroscopic Study and ab initio Calculations on Third-order Nonlinear Optical Behavior of N-(2-Hydroxy-4-methoxybenzylidene)-3-nitroaniline

ÜNVER H., KARAKAŞ A., ELMALI A., Durlu T. N.

ZEITSCHRIFT FUR NATURFORSCHUNG SECTION B-A JOURNAL OF CHEMICAL SCIENCES, cilt.63, sa.11, ss.1315-1320, 2008 (SCI-Expanded) identifier identifier

  • Yayın Türü: Makale / Tam Makale
  • Cilt numarası: 63 Sayı: 11
  • Basım Tarihi: 2008
  • Doi Numarası: 10.1515/znb-2008-1110
  • Dergi Adı: ZEITSCHRIFT FUR NATURFORSCHUNG SECTION B-A JOURNAL OF CHEMICAL SCIENCES
  • Derginin Tarandığı İndeksler: Science Citation Index Expanded (SCI-EXPANDED), Scopus
  • Sayfa Sayıları: ss.1315-1320
  • Anahtar Kelimeler: Nonlinear Optical Behavior, UV/Vis Spectroscopy, FTIR, H-1 NMR, Hyperpolarizability, SCHIFF-BASES, TAUTOMERISM, CRYSTALS
  • Ankara Üniversitesi Adresli: Evet

Özet

N-(2-hydroxy-4-methoxybenzylidene)-3-nitroaniline (1) has been synthesized and characterized by X-ray diffraction analysis, FTIR and H-1 NMR spectroscopy. The maximum one-photon absorption (OPA) wavelengths recorded by quantum mechanical computations using a configuration interaction (CI) method are estimated in the UV region to be shorter than 450 nm, showing good optical transparency to the visible light. We have computed both dispersion-free (static) and also frequency-dependent (dynamic) linear polarizabilities (alpha) and second hyperpolarizabilities (gamma) by using the time-dependent Hartree-Fock (TDHF) method to provide an insight into the microscopic third-order nonlinear optical (NLO) behavior of the title compound. The ab initio calculation results with non-zero values on (hyper)polarizabilities indicate that the synthesized molecule might possess microscopic third-order NLO phenomena.