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Exploring Effective Factors on Energy Data of Some Benzofuran Derivatives


Affiliations
1 Department of Chemistry, University of Zabol, P.O. Box 98615-538, Zabol, Iran, Islamic Republic of
2 Department of Chemistry, Karaj Branch, Islamic Azad University of Karaj, Karaj, Iran, Islamic Republic of
 

Benzofuran derivatives have many useful applications. Computational quantum chemistry method was used to study the relationship between energy data and molecular properties of the 5,6-dihydroxy-2-methyl-1-benzofuran-3-carboxylate derivatives (molecules 3a–3f). Results indicate that there is a good relationship between intramolecular hydrogen bond lengths and energy data of these molecules. Also, X-ray of molecule 3e was used to compare experimental and computational geometrical parameters. Chemical hardness, chemical potential and electronegativity values were calculated to recognize relation between energy data and reactivity of these molecules. Atomic net charges and molecular electrostatic potential values were employed for better insight regarding energy data of the molecules. Electronic charge densities were calculated using atoms in molecules method. The correlation coefficients between experimental and computational 13C NMR chemical shifts were examined. Total spin– spin coupling constant and its components were evaluated to understand the contribution of these properties in energy data of the molecules. The relation between energy data of the molecules and aromaticity of the rings was also determined.

Keywords

Benzofuran, Computational Quantum Chemistry, Energy Data, Molecular Properties.
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  • Exploring Effective Factors on Energy Data of Some Benzofuran Derivatives

Abstract Views: 266  |  PDF Views: 75

Authors

Pouya Karimi
Department of Chemistry, University of Zabol, P.O. Box 98615-538, Zabol, Iran, Islamic Republic of
Somayeh Makarem
Department of Chemistry, Karaj Branch, Islamic Azad University of Karaj, Karaj, Iran, Islamic Republic of
Hamid Ahmar
Department of Chemistry, University of Zabol, P.O. Box 98615-538, Zabol, Iran, Islamic Republic of

Abstract


Benzofuran derivatives have many useful applications. Computational quantum chemistry method was used to study the relationship between energy data and molecular properties of the 5,6-dihydroxy-2-methyl-1-benzofuran-3-carboxylate derivatives (molecules 3a–3f). Results indicate that there is a good relationship between intramolecular hydrogen bond lengths and energy data of these molecules. Also, X-ray of molecule 3e was used to compare experimental and computational geometrical parameters. Chemical hardness, chemical potential and electronegativity values were calculated to recognize relation between energy data and reactivity of these molecules. Atomic net charges and molecular electrostatic potential values were employed for better insight regarding energy data of the molecules. Electronic charge densities were calculated using atoms in molecules method. The correlation coefficients between experimental and computational 13C NMR chemical shifts were examined. Total spin– spin coupling constant and its components were evaluated to understand the contribution of these properties in energy data of the molecules. The relation between energy data of the molecules and aromaticity of the rings was also determined.

Keywords


Benzofuran, Computational Quantum Chemistry, Energy Data, Molecular Properties.

References





DOI: https://doi.org/10.18520/cs%2Fv114%2Fi10%2F2092-2098