| Autor: |
Chithambarathanu, T., Vanaja, K., Magdaline, J. Daisy |
| Předmět: |
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| Zdroj: |
Rasayan Journal of Chemistry; Oct-Dec2015, Vol. 8 Issue 4, p490-508, 19p |
| Abstrakt: |
The geometric parameters and theoretical vibrational frequencies of 3-Ethoxy-4-hydroxybenzaldehydeare calculated using HartreeFock (HF)method with 6-31G(d,p) basis set and Density functional theory (B3LYP) methods with 6- 31++G(d,p) and6-311++G(d,p) basis sets. The detailed interpretation of the vibrational spectra has been carried out with the aid of normal coordinate analysis following the scaled quantum mechanical force field methodology (SQM). The UV absorption spectra of the title compound in the solvents, water and ethanol, are recorded in the range of 200-400 nm. NBO analysis is also carried out to find out the intra-molecular electronic interactions and their stabilization energy. The highest occupied molecular orbital (HOMO) and lowest unoccupied molecular orbital (LUMO) energies are also found. Thermodynamic properties like entropy, heat capacity and zero point energy have been calculated for the title molecule. The Molecular Electrostatic Potential (MESP) analysis reveals the sites for electrophilic attack and nucleophilic reactions in the molecule. [ABSTRACT FROM AUTHOR] |
| Databáze: |
Complementary Index |
| Externí odkaz: |
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