material suplementar synthesis, electronic and spectral

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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 Çavuş a, * and Tuğba Çelik b a Biomedical Engineering Department, Faculty of Engineering and Architecture, Kastamonu University, 37100, Kastamonu, Turkey b Material Science and Engineering, Institute of Sciences, Kastamonu University, 37100, Kastamonu, Turkey *e-mail: [email protected]

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Page 1: MATERIAL SUPLEMENTAR Synthesis, electronic and spectral

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: [email protected]

Page 2: MATERIAL SUPLEMENTAR Synthesis, electronic and spectral

 

Figure 1S. Compound I: HOMO-LUMO and ESP maps of conformers 1-8

Page 3: MATERIAL SUPLEMENTAR Synthesis, electronic and spectral

Figure 2S. Compound 1: HOMO-LUMO and ESP maps of conformers 9-16

Page 4: MATERIAL SUPLEMENTAR Synthesis, electronic and spectral

Figure 3S. Compound II: HOMO-LUMO and ESP maps of conformers 1-8

Page 5: MATERIAL SUPLEMENTAR Synthesis, electronic and spectral

Figure 4S. Compound II: HOMO-LUMO and ESP maps of conformers 9-16

Page 6: MATERIAL SUPLEMENTAR Synthesis, electronic and spectral

Figura 5S. QTAIM visualization of conformers of Compound I

Page 7: MATERIAL SUPLEMENTAR Synthesis, electronic and spectral

Figura 6S. QTAIM visualization of conformers of Compound II