material suplementar synthesis, electronic and spectral
TRANSCRIPT
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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 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]
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Figure 1S. Compound I: HOMO-LUMO and ESP maps of conformers 1-8
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Figure 2S. Compound 1: HOMO-LUMO and ESP maps of conformers 9-16
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Figure 3S. Compound II: HOMO-LUMO and ESP maps of conformers 1-8
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Figure 4S. Compound II: HOMO-LUMO and ESP maps of conformers 9-16
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Figura 5S. QTAIM visualization of conformers of Compound I
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Figura 6S. QTAIM visualization of conformers of Compound II