外电场作用下黄曲霉素B1的分子结构和光谱

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

计算物理 ›› 2018, Vol. 35 ›› Issue (3): 335-342.DOI: 10.19596/j.cnki.1001-246x.7644

外电场作用下黄曲霉素B₁的分子结构和光谱

何君博¹, 刘玉柱^1,2, 林华¹, 葛英健¹, 韩顺¹

1. 江苏省大气海洋光电探测重点实验室南京信息工程大学, 南京 210044;
2. 江苏省大气环境与装备技术协同创新中心, 南京 210044

收稿日期:2017-02-23 修回日期:2017-05-18 出版日期:2018-05-25 发布日期:2018-05-25
通讯作者: 刘玉柱(1984-),男,博士,教授,主要从事激光光谱和大气环境环境光学的研究,E-mail:yuzhu.liu@gmail.com
作者简介:何君博(1995-),男,主要从事环境光学和光谱研究,E-mail:junbohee@outlook.com
基金资助:
国家自然科学基金（11304157，U1404112，11504175）、江苏省六大人才高峰高层次人才项目（2015-JNHB-011）和南京信息工程大学大学生实践创新训练计划项目（201610300042）资助

Molecular Structure and Spectrum of Aflatoxin B₁ Under External Electric Fields

HE Junbo¹, LIU Yuzhu^1,2, LIN Hua¹, GE Yingjian¹, HAN Shun¹

1. Jiangsu Key Laboratory for Optoelectronic Detection of Atmosphere and Ocean, Nanjing University of Information Science & Technology, Nanjing 210044, China;
2. Jiangsu Collaborative Innovation Center on Atmospheric Environment and Equipment Technology(CICAEET), Nanjing, 210044, China

Received:2017-02-23 Revised:2017-05-18 Online:2018-05-25 Published:2018-05-25

摘要/Abstract

摘要： 利用密度泛函（DFT）理论，在B3LYP/6-311G基组水平上研究外电场（0~0.015 a.u.）作用下黄曲霉素B₁（Aflatoxin B₁，AFB₁）分子的总能量、偶极矩、键长、HOMO-LUMO能隙、红外光谱.在优化构型的基础上，利用含时密度泛函（TDDFT）方法研究紫外可见吸收光谱和激发态的变化.结果表明：在CO键方向上加电场，外电场逐渐增大时，AFB₁分子的总能量逐渐增大，偶极矩逐渐减小.电场对不同的键长影响不同.能隙随外电场逐渐增大而减小，红外光谱吸收峰出现红移或蓝移，紫外可见吸收光谱的两个吸收峰发生不同的移动，但总的谱线集中在近紫外光区.分子各个激发态的激发能在外电场逐渐增大时逐渐减小，表明分子结构越来越不稳定.

关键词: 黄曲霉素B₁, 外电场, 分子结构, 光谱

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

中图分类号:

O561
O433

何君博, 刘玉柱, 林华, 葛英健, 韩顺. 外电场作用下黄曲霉素B₁的分子结构和光谱[J]. 计算物理, 2018, 35(3): 335-342.

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.

参考文献

[1] GUENGERICH F P, JOHNSON W W, SHIMADA T, et al. Activation and detoxication of aflatoxin B1[J]. Mutation Research/Fundamental & Molecular Mechanisms of Mutagenesis, 1998, 402(1-2):121-128.
[2] ESSIGMANN J M, CROY R G, NADZAN A M, et al. Structural identification of the major DNA adduct formed by aflatoxin B1 in vitro[J]. Proceedings of the National Academy of Sciences of the United States of America, 1977, 74(5):1870-1874.
[3] SOMAYEH S F J, HAMED R B, NILOOFAR K F, et al. Aflatoxins and ochratoxinin A in bean from Iran[J]. Bulletin of Environmental Contamination and Toxicology, 2011, 87(2):194-197.
[4] DENLI M, BLANDON J C, GUYNOT M E, et al. Effects of dietary AflaDetox on performance, serum biochemistry, histopathological changes, and aflatoxin residues in broilers exposed to aflatoxin B(1)[J]. Poultry Science, 2009, 88(7):1444-1451.
[5] GAO S M, WANG H Y, LIN Y X, et al. Surface-enhanced raman spectra of aflatoxin B1 adsorbed on silver clusters[J]. Acta Phys-Chim Sin, 2012, 28(9):2044-2050.
[6] MASSEY T E, STEWART R K, DANIELS J M, et al. Biochemical and molecular aspects of mammalian susceptibility to aflatoxin B1 carcinogenicity[J]. Experimental Biology and Medicine, 1995, 14(3):619-620.
[7] GALVANO F, RITIENI A, PIVA G, et al. Mycotoxins in the human food chain[M]//Mycotoxins Blue Book, 2005:187-224.
[8] WANG F. Analysis on irradiation-induced degradation mechanism and radiolytic products of aflatoxin B₁[D]. Beijing:Chinese Academy of Agricultural Science, 2012.
[9] DU J B, WU D Q, TANG Y L, et al. Molecular structure and spectrum of dibutyl phthalate in an external field[J]. Acta Phys Sin, 2015, 65(7):200-208.
[10] YANG T, LIU D J, CHEN J J. Molecular structure and properties of sulfur dioxide under the external electric field[J]. Acta Phys Sin, 2016, 65(5):54-60.
[11] WU D, TU J, WAN H, ZENG X, et al. Potential energy functions of BH molecule in external electric fields[J]. Chinese J Comput Phys, 2014, 31(1):115-119.
[12] XIE A D, ZHOU L L, WANG Z W, et al. Excited states of plutonium dioxide in external electric fields[J]. Chinese J Comput Phys, 2008, 25(5):612-615.
[13] BETTENS R P A, BROWN R D. ChemInform abstract:The microwave spectrum and the molecular structure of Bromochlorodifluoromethane (BCF)[J]. Journal of Molecular Spectroscopy, 1992, 155(1):55-76.
[14] WALSH T D G, STRACH L, CHIN S L. Above-threshold dissociation in the long-wavelength limit[J]. Journal of Physics B:Atomic Molecular & Optical Physics, 1999, 31(21):4853.
[15] NICOLáS-VáZQUEZ I, MéNDEZ-ALBORES A, MORENO-MARTíNEZ E, et al. Role of lactone ring in structural, electronic, and reactivity properties of aflatoxin B1:A theoretical study[J]. Archives of Environmental Contamination & Toxicology, 2010, 59(3):393-406.
[16] FRISCH M J, TRUCKS G W, SCHLEGEL H B, et al. Gaussian 09, Revision C.01[CP].Walling Ford:Gaussian, 2009.
[17] GROZEMA F C, TELESCA R, JONKMAN H T, et al. Excited state polarizabilities of conjugated molecules calculated using time dependent density functional theory[J]. Journal of Chemical Physics, 2001, 115(21):10014-10021.

外电场作用下黄曲霉素B₁的分子结构和光谱

Molecular Structure and Spectrum of Aflatoxin B₁ Under External Electric Fields

RichHTML

PDF

可视化

摘要/Abstract

引用本文

使用本文

参考文献

相关文章 15

编辑推荐

Metrics

作者中心

审稿中心

期刊浏览

期刊介绍

[1]	乃皮赛·吾买尔江, 闫好奎, 布玛丽亚·阿布力米提, 王丹琦, 向梅, 安桓. 外电场下CHBr₃分子的光谱和解离特性[J]. 计算物理, 2022, 39(5): 624-630.
[2]	吉航, 孙仲谋, 周卓彦, 刘玉柱. 外电场对CO分子及离子性质的调制和降解[J]. 计算物理, 2022, 39(3): 327-334.
[3]	周卓彦, 刘玉柱, 陈宇, 张昕阳, 孙卓怡. 丙烯醛在外电场中的解离性质[J]. 计算物理, 2021, 38(6): 722-728.
[4]	赵一程, 郭俊宏, 胡芳仁. 应变对单层砷烯结构拉曼散射的影响[J]. 计算物理, 2020, 37(3): 365-370.
[5]	韩晓琴, 肖夏杰. PO_X(X=1,2)的光谱常数与从头算势能曲线[J]. 计算物理, 2019, 36(1): 106-112.
[6]	王啸卿, 刘玉柱, 尹文怡, 李金花. 电场作用下溴甲烷的光谱和解离特性[J]. 计算物理, 2018, 35(5): 619-625.
[7]	伍冬兰, 谭彬, 温玉锋, 曾学锋, 谢安东. 基于多参考组态方法研究MgI分子激发态的光谱[J]. 计算物理, 2018, 35(4): 469-474.
[8]	张翔云, 刘玉柱, 尹文怡, 马馨宇, 秦朝朝. 外电场作用下BrCl分子的物理特性与光谱[J]. 计算物理, 2018, 35(2): 230-234.
[9]	韩玉龙, 孙辉, 孙金芳, 张云玲, 凤尔银. Be-CO体系的相互作用势和光谱预测[J]. 计算物理, 2017, 34(5): 619-625.
[10]	程启源, 刘玉柱, 李静, 张巍, 陈飞, 林华, 秦朝朝. 强外电场作用下CCl₃F物理特性与光谱[J]. 计算物理, 2017, 34(4): 489-494.
[11]	刘慧, 邢伟, 施德恒, 孙金锋, 朱遵略. SiCl自由基X²Π和A²Σ⁺态的光谱性质[J]. 计算物理, 2015, 32(5): 610-616.
[12]	王振东, 杨善迎, 刘婷婷, 马建玲, 肖静. 粒子数密度对飞秒Gauss型脉冲传播及光谱特性的影响[J]. 计算物理, 2015, 32(1): 75-85.
[13]	韩晓琴. SeO_x(x=1,2)的从头算势能曲线和光谱常数[J]. 计算物理, 2014, 31(3): 357-362.
[14]	伍冬兰, 涂娟, 万慧军, 曾学锋, 谢安东. 外电场下BH分子势能函数[J]. 计算物理, 2014, 31(1): 115-120.
[15]	张帅, 仲志国, 包代小, 李根全, 卢成. 密度泛函理论研究BeSi_n(n=1-12)团簇的结构、稳定性与电子性质[J]. 计算物理, 2013, 30(5): 766-774.