Journal of Physical Chemistry and Functional Materials

Journal of Physical Chemistry and Functional Materials

TD-DFT Study on the Toxicity Prediction of Thiopental Sodium

Yazarlar: Emine TANIŞ

Cilt 1 , Sayı 2 , 2018 , Sayfalar 36 - 42

Konular:Fizik, Uygulamalı

Anahtar Kelimeler:Thiopental sodium,Time-dependent density functional theory,(TD-DFT)

Özet: In this study, Thiopental sodium investigated natural toxicity and reactivity at the TD-DFT/CAM-B3LYP level, theoretically. Using the Parr formula, the interaction between 4- thiopental sodium molecule and nucleic acid (NA) bases (adenine, thymine, cytosine,uracil and guanine) were investigated. Charge transfer that are important in the formation of chemically bonded adducts causing cancer are quantitatively calculated. Our results show that thiopental sodium has low toxicity with calculations of reactivity descriptors.

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@article{2018, title={TD-DFT Study on the Toxicity Prediction of Thiopental Sodium}, volume={1}, number={36–42}, publisher={Journal of Physical Chemistry and Functional Materials}, author={Emine TANIŞ}, year={2018} }
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Emine TANIŞ. (2018). TD-DFT Study on the Toxicity Prediction of Thiopental Sodium (Vol. 1). Vol. 1. Journal of Physical Chemistry and Functional Materials.
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Emine TANIŞ. TD-DFT Study on the Toxicity Prediction of Thiopental Sodium. no. 36–42, Journal of Physical Chemistry and Functional Materials, 2018.
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