DFT STUDIES ON NEW SULFONAMIDE COMPOUNDS WITH BIOLOGICAL ACTIVITY - Alyar, Hamit; Alyar, Saliha; Khaleel Al-Sammarraie, Mustafa Jamal
28,99 €
versandkostenfrei*

inkl. MwSt.
Versandfertig in 2-4 Wochen
Entspannt einkaufen: verlängerte Rückgabefrist1) bis zum 10.01.2022
14 °P sammeln
  • Broschiertes Buch

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.
  • Produktdetails
  • Verlag: LAP LAMBERT Academic Publishing
  • Seitenzahl: 72
  • Erscheinungstermin: 4. August 2021
  • Englisch
  • Abmessung: 220mm x 150mm x 4mm
  • Gewicht: 125g
  • ISBN-13: 9786204191270
  • ISBN-10: 6204191276
  • Artikelnr.: 62511941
Autorenporträt
Prof. Dr. Hamit Alyar graduated from Atatürk University in 1992. I completed my master's degree in 1999 and my doctorate in 2005 at Gazi University. I have been working at Çankiri Karatekin University since 2010. I am married and have two children.