Exploration of the Physical and Mechanical Properties of Thianthrene Nanostructures by Using Scigress
الموضوعات :
Hassan Ghalami Bavil Olyaee
1
,
Husam Jawad Oraibi Altaie
2
1 - Islamic Azad University-South Tehran Branch
2 - Islamic Azad University-South Tehran Branch
الکلمات المفتاحية: Thianthrene, UV, IR, NMR, Scigress,
ملخص المقالة :
Thianthrene and its derivatives have attracted considerable attention in the realm of organic semiconductors owing to their intriguing electronic and optical properties. This paper offers a comprehensive examination of Thianthrene, concentrating on its principal features, including its highest occupied molecular orbital (HOMO) at -8.03 eV, lowest unoccupied molecular orbital (LUMO) at -0.46 eV, ultraviolet (UV) absorption spectrum, and infrared (IR) spectroscopy data. The inquiry, utilizing data derived from Scigress, unveils crucial insights into the electronic structure and spectroscopic traits of Thianthrene and its derivatives. The UV absorption spectrum at 160 nm provides glimpses into the optical attributes and potential applications in optoelectronic devices like OLEDs. Moreover, the IR spectroscopy data illuminates the molecular vibrations and structural attributes of Thianthrene, facilitating the understanding of its chemical reactivity and potential strategies for functionalization. Overall, the results underscore Thianthrene's significance as a promising contender for organic semiconductor materials and highlight avenues for further exploration and development in this domain. Additionally, the ultimate heat of formation of Thianthrene is computed using computational modeling techniques offered by Scigress, yielding a value of 56.4736 kcal/mol. This calculated heat of formation furnishes critical thermodynamic data, contributing to a more profound understanding of Thianthrene's stability and reactivity in various chemical environments.
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