Molecular dynamics simulation of perylene-based cool pigments and investigation of structural properties in the reflection of the NIR region

Yıl 2022, , 105 - 110, 30.12.2022

Güray Kılınççeker Farhad Zarifi

https://doi.org/10.46239/ejbcs.1139843

Öz

Cool pigments used in special paints that reduce the effect of sunlight are generally produced with the help of perylenes. While white paints reflect a wide range of sunlight, black and other dark colors absorb a wide spectrum, so they have an effect on the heating of the materials they are applied to. Molecules called “cool pigments” (dyes) are of interest because they exhibit very low absorption in the NIR region of the sun's rays, although they are dark in color. In this study, 12 different perylene-based pigments were analyzed with quantum calculations and the correlations of their reflections and properties were examined. Hartree-Fock method and 3-21G basis set were applied in the calculations and Gaussian 9 Revision D.01 and Gaussview 5.0.8 were used as interface. The characterization of the synthesized perylenes has been done with Ft-IR, NMR, XRD and has been published in previous studies. The enthalpy, HOMO.LUMO gap, symmetry and dipole moments obtained from the simulation were compared and as a result it was determined that the NIR reflection was related to the dipole moments of the pigments.

Anahtar Kelimeler

Cool dyes, Perylene, Simulation, Computational chemistry

Perilen bazlı serin pigmentlerin moleküler dinamik simulasyonu ve NIR bölgesinin yansımasında yapısal özelliklerin incelenmesi

Öz

Güneş ışığının etkisini azaltan özel boyalarda kullanılan serin pigmentler genellikle perilenler yardımıyla üretilir. Beyaz boyalar güneş ışığını geniş bir yelpazede yansıtırken, siyah ve diğer koyu renkler geniş bir spektrumu absorbe ettikleri için uygulandıkları malzemelerin ısınmasına etki ederler. “Serin pigmentler” (boyalar) olarak adlandırılan moleküller, koyu renkli olmalarına rağmen güneş ışınlarının NIR bölgesinde çok düşük absorpsiyon göstermeleri nedeniyle ilgi görmektedir. Bu çalışmada, 12 farklı perilen bazlı pigment kuantum hesaplamaları ile analiz edilmiş, yansımaları ve özellikleri arasındaki korelasyonlar incelenmiştir. Hesaplamalarda Hartree-Fock hesaplama yöntemi ve 3-21G temel seti kullanılarak Gaussian 9 Revision D.01 de yapılmıştır. Yardımcı ara yüzey yazılımı olarak Gaussview 5.0.8 kullanılmıştır. Sentezlenen perilenlerin karakterizasyonu Ft-IR, NMR, XRD ile yapılmış ve daha önceki çalışmalarda yayınlanmıştır. Simülasyondan elde edilen entalpi, HOMO.LUMO aralığı, simetri ve dipol momentleri karşılaştırılmış ve sonuç olarak NIR yansımasının pigmentlerin dipol momentleri ile ilişkili olduğu tespit edilmiştir.

Anahtar Kelimeler

Serin boyalar, Perilen, Simülasyon, kuantum kimya

Kaynakça

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