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In this study, the chemical structure of 2,4-dihidroksibenzaldehit Sülfisoksazol (S2M-S3) was tried to be elucidated by 1H-NMR and 13C-NMR and FT-IR spectroscopic methods. As a result of the calculations, it was seen that the theoretical values were compatible with the experimental values. In addition, HOMO-LUMO molecular orbital energies, nonlinear optical properties (NLO), molecular electrostatic potential (MESP) of S2M-S3, Cu(S2M-S3)2 and Pd(S2M-S3)2 compounds were investigated. As a result of the calculations, the energy band gap between the HOMO and LUMO orbitals as 4.09 eV and first…mehr

Produktbeschreibung
In this study, the chemical structure of 2,4-dihidroksibenzaldehit Sülfisoksazol (S2M-S3) was tried to be elucidated by 1H-NMR and 13C-NMR and FT-IR spectroscopic methods. As a result of the calculations, it was seen that the theoretical values were compatible with the experimental values. In addition, HOMO-LUMO molecular orbital energies, nonlinear optical properties (NLO), molecular electrostatic potential (MESP) of S2M-S3, Cu(S2M-S3)2 and Pd(S2M-S3)2 compounds were investigated. As a result of the calculations, the energy band gap between the HOMO and LUMO orbitals as 4.09 eV and first static hyperpolarizability as 27677.7×10-33 esu were calculated for S2M-S3. All calculations were made at the DFT / B3LYP / 6-311 ++ G (d, p) level of theory and performed with Gaussian 09 and Gauss View 5.0 package programs.
Autorenporträt
Hamit Alyar wurde 1971 in Reyhanl¿, Türkei, geboren. Er erwarb 1992 seinen B.A. an der Atatürk-Universität und 2005 seinen Doktortitel an der Gazi-Universität. Er wurde zum Assistenzprofessor an der Dumlup¿nar-Universität ernannt und arbeitete dort bis April 2010. Nach 2010 studierte er an der Çank¿r¿ Karatekin Universität und wurde 2013 zum Assoc. Prof. Dr. ernannt. Er hat zwei Kinder.