Abstract
We have employed first principle Density Functional Theory (DFT) investigations to study the physical and electronic properties of 4-Azidomethyl-6-isopropyl-2H-chromen-2-one, C13H13N3O2. Complete geometry optimization calculations were carried out to find local energy minimum of the molecular system using the B3LYP approach with a variety of basis sets. The optimized geometries were then used to determine the HOMO-LUMO gaps, Mulliken atomic charges, and others. Our calculation results show that the computed geometrical properties of C13H13N3O2 cluster model are in good agreement with the corresponding measured experimental value. The calculated energies obtained are close to each other using the B3LYP density functional method combined with a variety of basis sets. Furthermore, using B3LYP/6-31G** method, the oxygen-attached carbon, C2 atom has the highest positively charge, with the corresponding value of +0.59. For both oxygen atoms (O1 and O2), the calculated charge values obtained are about -0.52 and -0.46, respectively.
Highlights
In recent years, the substituted coumarin derivatives have been shown to possess great potential for usage in the fields of chemistry, polymer science, biology, medicine, and others [1,2,3,4,5,6,7,8]
In this study, based on the results obtained from first principle Density Functional Theory (DFT) calculations, we only focus on the geometric and electronic structures of C13H13N3O2
Compared with the experimental results, all the computed data are quite consistent with the experiment which presented by Subramanian et al [8]
Summary
The substituted coumarin derivatives have been shown to possess great potential for usage in the fields of chemistry, polymer science, biology, medicine, and others [1,2,3,4,5,6,7,8]. A large number of experiment investigations [7, 8] have been carried out on the substituted coumarin derivatives, namely X–ray crystallography, IR, Raman spectroscopy, and others. Studied the dynamic properties of new coumarin derivatives, which can be prepared by reaction of 4–. In 2015, the new crystal structure of C13H13N3O2 was determined by X–ray crystallography method which investigated by Krishnamurthy et al [7]. There have been a variety of theoretical studies [3, 6] on the substituted coumarin derivatives. First principle DFT simulation approach is one of the most popular computational tools for studying, predicting the geometric and electronic structures of the molecular systems nowadays [6, 9, 10]
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