First Principles Study on the Stability and Electronic Structures of 7,8-Dichloro-4-Oxo-4H-Chromene-3-Carbaldehyde

Abstract:

The molecular structures and electronic properties of 7,8-Dichloro-4-Oxo-4H-Chromene-3-Carbaldehyde, C₁₀H₄Cl₂O₃ have been studied using Density Functional Theory (DFT) method. The calculation of geometry optimization was conducted to find the local energy minimum of C₁₀H₄Cl₂O₃ molecular system. The equilibrium geometries were used to determine the HOMO-LUMO gaps, Mulliken atomic charges, and other electronic structures of C₁₀H₄Cl₂O₃. The significant findings from DFT/B3LYP functional within the basis sets of 6-31G**, 6-31++G**, 6-311G**, and 6-311++G** show that the optimized geometries of C₁₀H₄Cl₂O₃ are in good agreement with that of measurement data. To further investigate this, using a variety of basis sets (3-21G, 6-31G, 6-31++G, 6-31G**, 6-31++G**, 6-311G, 6-311++G, 6-311G**, and 6-311++G**), it is found that the calculated total energy values of C₁₀H₄Cl₂O₃ are close to each other. Similarly, the computed HOMO-LUMO energy gaps obtained are also close to each other. Using the scheme of Mulliken Population Analysis (MPA), the trend of findings are the same for both cases of B3LYP/6-31G and B3LYP/6-31G** level of calculations. For the method of B3LYP/6-31G, it is clearly found that C₄ and C₆ have the highest positively charge, with the corresponding values about +0.284 and +0.238, respectively. On the other hand, the charge values of +0.157 and +0.206 are found on Cl₁ and Cl₂ atoms. The atoms of O₁, O₂, and O₃ have the negatively charges, with the values of about 0.398, -0.512, and -0.424, respectively. Similarly, in the case of DFT/B3LYP/6-31G** level of theory, the computed charge values of C₂ and C₄ are about +0.311 and +0.393, respectively. Furthermore, the Cl₁ and Cl₂ atoms have the positively charge values of about +0.043 and +0.070, whereas for the O₁, O₂, and O₃ atoms, the charges values obtained are about -0.421, -0.467, and -0.498, respectively.

• Periodical: Applied Mechanics and Materials (Volume 855)
• Pages: 31-36
• DOI: https://doi.org/10.4028/www.scientific.net/AMM.855.31
• Online since: October 2016
• Authors: Pek Lan Toh*, Montha Meepripruk, Lee Sin Ang, Sulaiman Shukri, Mohamed Ismail Mohamed-Ibrahim
• Keywords: 7,8-Dichloro-4-Oxo-4H-Chromene-3-Carbaldehyde, Density Functional Theory (DFT), Electronic Structures, Geometric Parameters, Mulliken Atomic Charges

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