Hamit Alyar, Saliha Alyar, MUSTAFA JAMAL KHALEEL AL-SAMMARRAIE

DFT STUDIES ON NEW SULFONAMIDE COMPOUNDS WITH BIOLOGICAL ACTIVITY

ILLUMINATION OF THE STRUCTURES OF NEW SULFONAMIDE COMPOUNDS AND INVESTIGATION OF THEIR CHEMICAL PROPERTIES BY DFT METHOD

• Broschiertes Buch

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.

Produktdetails

• Verlag: LAP Lambert Academic Publishing
• Seitenzahl: 72
• Erscheinungstermin: 4. August 2021
• Englisch
• Abmessung: 220mm x 150mm x 5mm
• Gewicht: 125g
• ISBN-13: 9786204191270
• ISBN-10: 6204191276
• Artikelnr.: 62511941

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.