The investigation of electronic properties and microscopic second-order nonlinear optical behavior of 1-salicylidene-3-thio-semicarbazone

Karakas A., Unver H., Elmali A.

JOURNAL OF NONLINEAR OPTICAL PHYSICS & MATERIALS, cilt.16, sa.1, ss.91-99, 2007 (SCI-Expanded, Scopus) identifier identifier

  • Yayın Türü: Makale / Tam Makale
  • Cilt numarası: 16 Sayı: 1
  • Basım Tarihi: 2007
  • Doi Numarası: 10.1142/s0218863507003573
  • Dergi Adı: JOURNAL OF NONLINEAR OPTICAL PHYSICS & MATERIALS
  • Derginin Tarandığı İndeksler: Science Citation Index Expanded (SCI-EXPANDED), Scopus
  • Sayfa Sayıları: ss.91-99
  • Anahtar Kelimeler: linear static polarizability, first static hyperpolarizability, HOMO-LUMO gap, ab-initio calculation, ZINDO, DONOR-ACCEPTOR, ORGANOMETALLIC COMPLEXES, CRYSTALS, HYPERPOLARIZABILITIES, DERIVATIVES, BOND
  • Ankara Üniversitesi Adresli: Hayır

Özet

To investigate the microscopic second-order nonlinear optical (NLO) behavior of the 1-salicylidene-3-thio-semicarbazone Schiff base compound, the electric dipole moments (mu), linear static polarizabilities (alpha) and first static hyperpolarizabilites (beta) have been calculated using finite field second-order Moller-Plesset perturbation (FF MP2) theory. The ab-initio results on (hyper) polarizabilities show that the investigated molecule might have microscopic NLO properties with non-zero values. To understand the NLO behavior in the context of molecular orbital structure, we have also examined the highest occupied molecular orbital (HOMO), the lowest unoccupied molecular orbital (LUMO) and the HOMO-LUMO gap in the same theoretical framework as the (hyper)polarizability calculations. In addition to the NLO properties, the electronic transition spectra have been computed using a semi-empirical method (ZINDO). ZINDO calculation results show that the electronic transition wavelengths have been estimated to be shorter than 400 nm.