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