material suplementar synthesis, electronic and spectral
Post on 18-Apr-2022
7 Views
Preview:
TRANSCRIPT
MATERIAL SUPLEMENTAR
Synthesis, electronic and spectral properties of new 1,3,4-thiadiazole compounds and the spectral analysis of their conformers using density functional theory
Muhammet Serdar Çavuşa,* and Tuğba Çelikb
aBiomedical Engineering Department, Faculty of Engineering and Architecture, Kastamonu University, 37100, Kastamonu, Turkey
bMaterial Science and Engineering, Institute of Sciences, Kastamonu University, 37100, Kastamonu, Turkey
*e-mail: mserdarcavus@kastamonu.edu.tr
Figure 1S. Compound I: HOMO-LUMO and ESP maps of conformers 1-8
Figure 2S. Compound 1: HOMO-LUMO and ESP maps of conformers 9-16
Figure 3S. Compound II: HOMO-LUMO and ESP maps of conformers 1-8
Figure 4S. Compound II: HOMO-LUMO and ESP maps of conformers 9-16
Figura 5S. QTAIM visualization of conformers of Compound I
Figura 6S. QTAIM visualization of conformers of Compound II
top related