Molecular structure, vibration properties and quantum chemical calculations of 4-(chloromethyl)-7-methoxycoumarin and 4-(chloromethyl)-7-methyl-coumarin

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Feride Akman
Kamuran Sarac


Objective: A series polymer of polystyrene (PS), which doped with potassium biborate (PS-K2B4O7) and 7-hydroxy-4-methylcoumarin (PS-7H4MC) was prepared by solvent casting method.

Material and Methods: All polymeric materials were characterized by Fourier transform infrared spectroscopy (FTIR). Besides, the molecular optimization of polymeric materials was determined using density functional theory (DFT) in ground state. To predict the reactive regions of polymeric materials, the molecular electrostatic potential (MEP) was investigated using theoretical calculations. Cytotoxicity potentials of different concentrations (0 to 320 mg/L) of metabolites on the cultured human blood cells were determined via 3-(4,5-dimethylthiazol-2-yl)-2,5-diphenyltetrazolium bromide (MTT) and lactate dehydrogenase (LDH) analyses. In addition, chromosomal aberrations (CA) and micronuclei (MN) tests were scored as genetic endpoints.

Results: The FTIR analysis confirmed the presence of polystyrene polymers dopping with potassium biborate and 7-hydroxy-4-methylcoumarin. The MEP maps showed that the negative potential sites were on oxygen atoms.  The results of MTT and LDH analysis showed that PS-K2B4O7 and PS-7H4MC caused significant decreases of cell viability in a clear dose-dependent manner.  

Conclusion: cytogenetic results of this study revealed that these polymers neither induced CA nor MN formations. Potassium biborate and 7-hydroxy-4-methylcoumarin doped polystyrene polymers demonstrated ameliorative potential against toxic effects by PS on cultured human peripheral blood lymphocytes in our experimental conditions.

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Akman, F., & Sarac, K. (2016). Molecular structure, vibration properties and quantum chemical calculations of 4-(chloromethyl)-7-methoxycoumarin and 4-(chloromethyl)-7-methyl-coumarin. Natural Science and Discovery, 2(2), 26–35. Retrieved from
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