Molecular Structure and Spectrum of Aflatoxin B1 Under External Electric Fields

doi:10.19596/j.cnki.1001-246x.7644

Abstract

Abstract: To study influence of external field on aflatoxin B₁ (AFB₁), density functional theory on level of 6-311G is utilized. Total energy, dipole moments, geometric parameters, energy gap and infrared spectra under different external fields (from 0 to 0.015 a.u.) are obtained, respectively. UV-Vis spectra absorption of AFB₁ and excitation states are calculated with time dependent density functional theory method. It shows that total energy increases, while dipole moment decreases. Molecular geometric parameter and energy gap are strongly dependent on increasing field intensity. Two ultraviolet absorption peaks of AFB₁ show reversed shifts. Excitation energies decrease, which indicates that AFB₁ molecule is unstable under external fields.

Key words: AFB₁, external electric field, molecular structure, spectrum

CLC Number:

O561
O433

HE Junbo, LIU Yuzhu, LIN Hua, GE Yingjian, HAN Shun. Molecular Structure and Spectrum of Aflatoxin B₁ Under External Electric Fields[J]. CHINESE JOURNAL OF COMPUTATIONAL PHYSICS, 2018, 35(3): 335-342.

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Molecular Structure and Spectrum of Aflatoxin B₁ Under External Electric Fields

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