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EXPERIMENTAL AND THEORETICAL STUDY OF THE SUBSTITUENT TYPE AND POSITION EFFECTS ON 3-(SUBSTITUTED PHENYL)-CIS-(4,5-DIHYDROISOXAZOLE- 4,5-DIYL)BIS(METHYLENE)DIACETATE DERIVATIVES

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Abstract

Effects of the substituent type and the position (X = -H, -p-CH3, -p-C2H5, -p-CF3, -p-Br, -p-Cl, -p-CN, -m-F, -m-NO2) on 3-(substituted phenyl)-cis-4,5-(dihydroisoxazole-4,5-diyl)bis(methylene)diacetate derivatives are investigated experimentally FTIR and UV-Vis) and theoretically using the Density Functional Theory (DFT) at the B3LYP/6-311G(d,p) level of theory. The influence of these substituents on the frontier molecular orbital analysis of the investigated series is discussed using DFT. The absorption spectra (UV-Vis spectra) of all the derivatives in the gas phase and the chloroform solvent simulated using the time-dependent density functional theory (TD-DFT) are compared with those obtained experimentally.

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Authors and Affiliations

  1. Kocaeli University, Education Faculty, Kocaeli, Turkey

    A. Eşme

  2. Kocaeli University, Science and Art Faculty, Department of Physics, Kocaeli, Turkey

    S. G. Sagdinc

  3. Kocaeli University, Science and Art Faculty, Department of Chemistry, Kocaeli, Turkey

    Y. S. Kara

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  1. A. Eşme
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  2. S. G. Sagdinc
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  3. Y. S. Kara
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Correspondence to A. Eşme.

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Text © The Author(s), 2021, published in Zhurnal Strukturnoi Khimii, 2021, Vol. 62, No. 6, pp. 934-944.https://doi.org/10.26902/JSC_id72862

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Eşme, A., Sagdinc, S.G. & Kara, Y.S. EXPERIMENTAL AND THEORETICAL STUDY OF THE SUBSTITUENT TYPE AND POSITION EFFECTS ON 3-(SUBSTITUTED PHENYL)-CIS-(4,5-DIHYDROISOXAZOLE- 4,5-DIYL)BIS(METHYLENE)DIACETATE DERIVATIVES. J Struct Chem 62, 865–875 (2021). https://doi.org/10.1134/S0022476621060068

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