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A DFT Study on Molecular Structure, MEP, HOMO–LUMO and Spectroscopic Analysis of Thermoresponsive Monomers Used in Micro/Nanogel Preparations

  • CHEMICAL PHYSICS OF POLYMER MATERIALS
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Abstract

In this work, N-isopropylacrylamide (NIPAAm) and N-isopropylmethacrylamide (NIPMAAm), known as thermoresponsive monomers and used in micro/nanogel preparations, were characterized theoretically. The theoretical calculations have been carried out using Density Functional Theory including CAM–B3LYP method. The molecular geometry and parameters, Mulliken and Atomic Polar Tensors (APT), atomic charges were determined by DFT including CAM–B3LYP/6-31+G as a basis set. The electronic properties and molecular electrostatic potential (MEP) of the surfaces were determined by the same basis set. Finally, the chemical shifts and thermodynamic functions were computed.

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ACKNOWLEDGMENTS

The author is grateful to Bingöl University for the server and Bitlis Eren University for support the Gaussian 09W software.

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  1. University of Bingöl, Vocational School of Technical Sciences, 12000, Bingöl, Turkey

    Feride Akman

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  1. Feride Akman
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Feride Akman A DFT Study on Molecular Structure, MEP, HOMO–LUMO and Spectroscopic Analysis of Thermoresponsive Monomers Used in Micro/Nanogel Preparations. Russ. J. Phys. Chem. B 15, 517–532 (2021). https://doi.org/10.1134/S1990793121030027

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  • DOI: https://doi.org/10.1134/S1990793121030027

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