Journal
INTERDISCIPLINARY SCIENCES-COMPUTATIONAL LIFE SCIENCES
Volume 10, Issue 2, Pages 311-319Publisher
SPRINGER HEIDELBERG
DOI: 10.1007/s12539-017-0278-8
Keywords
Aflatoxins; Mulliken charge distributions; Infrared spectrums; Mechanical properties; Optical properties
Categories
Funding
- Special Program of Theoretical physics of National Natural Science Foundation of China [11647124, 11647030, 1404094]
- Doctoral Fund of Henan University of Technology [2016BS006]
- Science and Technology Foundation of Henan province education department [16A140006, 17A140016]
- Fundamental Research Funds for the Henan Provincial Colleges, and University of Technology [2016QNJH12, 2016JJSB091]
- Sichuan University of Science and Engineering [2015RC41, J2015RC44]
- Education Department of Sichuan Province [17ZA0278]
- China Postdoctoral Science Foundation [2017M623310XB]
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Aflatoxins are sequential of derivatives of coumarin and dihydrofuran with similar chemical structures and well-known carcinogenic agent. Many studies performed to detoxify aflatoxins, but the result is not ideal. Therefore, we studied structural, infrared spectrum, mechanical, and optical properties of these compounds in the aim of perspective physics. Mulliken charge distributions and infrared spectral analysis performed to understand the structural difference between the basic types of aflatoxins. In addition, the effect of pressure, different polarized, and incident directions on their structural changes was determined. It is found that AFB(1) is most stable structure among four basic types aflatoxins (AFB(1), AFB(2), AFG(1), and AFG(2)), and IR spectra are analyzed to exhibit the difference on structures of them. The mechanical properties of AFB(1) indicate that the structure of this toxin can be easily changed by pressure. The real (epsilon(1)(omega)) and imaginary (epsilon(2)(omega)) parts of the dielectric function, and the absorption coefficient alpha(omega) and energy loss spectrum L(omega) were also obtained under different polarized and incident directions. Furthermore, biological experiments needed to support the toxic level of AFB(1) using optical technologies.
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