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Synthesis and Theoretical Chemical Calculations of 4-Chloromethyl-6,8- dimethylcoumarin Compound
| Content Provider | Semantic Scholar |
|---|---|
| Author | Bölümü, Kimya Mühendisliği |
| Copyright Year | 2018 |
| Abstract | This work presents the characterization of 4-Chloromethyl-6,8-dimethylcoumarin (III) by quantum chemical calculations and spectral techniques. The vibrational frequencies and gauge including atomic orbital (GIAO) H and C NMR chemical shift values of the title compound in the ground state have been calculated using the density functional method (B3LYP) with the 6-31G(d) basis set. The calculated results show that the optimized geometry can well reproduce the theoretical vibrational frequencies and chemical shift values show good agreement with experimental values. Quantum chemical calculations (geometrical structure, the molecular geometries, optimized geometric parameters, bond lengths, bond angles) of title compound were carried out by density functional theory (DFT/B3LYP) method with 6-31G(d) basis set.The electronic properties such as HOMO–LUMO energies, ionization energy, electron affinity, chemical hardness and chemical softness were calculated by using the DFT method. The molecular electrostatic potential (MEP) surface of the title compound was obtained. |
| File Format | PDF HTM / HTML |
| Alternate Webpage(s) | https://dergipark.org.tr/tr/download/article-file/609121 |
| Language | English |
| Access Restriction | Open |
| Content Type | Text |
| Resource Type | Article |
