A Computational Study on 1, 4-Benzodioxane-Substituted Chalcone Derivative
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https://doi.org/10.5281/zenodo.10373784Anahtar Kelimeler:
Chalcone, Lipophilicity, DFT, NBOÖzet
In this present study, a benzodioxane substituted chalcone derivative was investigated in aqueous solution and gas phase using calculations based on density functional theory (DFT). After optimizing the geometry of the molecule by using the B3LYP functional and 6-311++G(d,p) split-valence triple zeta basis set, experimental and theoretical structural parameters were compared and found to be compatible. The FT-IR analysis revealed that the experimental and theoretical results of C-H, C=O, and C=C stretching vibrations overlapped. Several quantum chemical reactivity descriptors were calculated and interpreted for both vacuum and water phases by means of HOMO and LUMO energies determined as a result of frontier molecular orbital (FMO) theory analysis. In order to characterize various intramolecular interactions and to estimate the corresponding stabilization energies, analysis of natural bond orbitals (NBO) was performed. As a result of the in-silico lipophilicity evaluation of the aforementioned chalcone derivative, the n-octanol/water partition coefficient (logPow) was calculated as 3.57. Therefore, it can be concluded that the molecule has lipophilic character. This finding is also supported by the molecular lipophilicity potential (MLP) map.
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Telif Hakkı (c) 2023 Euroasia Journal of Mathematics, Engineering, Natural & Medical Sciences
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