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

Prof. Dr. Hamit ALYAR was born in Reyhanl¿, TÜRK¿YE. He received his B.A. from Atatürk University. He worked as Resarch Assistant at Dumlup¿nar University until 2006. In 2010, he started as Assistant Prof. Dr. at Çank¿r¿ Karatekin University. He became Prof. Dr. in 2019. He is married and has two kids.