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Selection of the Most Effective Monomer To Construct A Cholesterol Molecular Imprinted Polymer With Using By Density Functional Theory (Dft)
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DOR
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20.1001.2.9919199705.1399.11.1.376.1
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نویسنده
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- - ,- - ,- - ,- - ,- -
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منبع
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كنگره مهندسي شيمي - 1399 - دوره : 11 - یازدهمین کنگره بین المللی مهندسی شیمی - کد همایش: 99191-99705
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چکیده
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Using of molecular imprinted polymers (mips) to determination of cholesterol can increase the selectivity, stability and reduce costs# the formation of a complex between the cholesterol molecule as the template molecule and the functional monomer forming the mip by self-assembly method is the first step in the formation of mip# therefore, molecular modeling and computational methods can have used to select the most suitable monomer for the mip preparation process# in this study, 4 available functional monomers with electrochemical polymerization capability such as: parphenylenediamine (p-phen), parahydroxy thiophenol (p-hyd), paraaminothiophenol (p-amin) and 2-mercaptobenzimidazole (2-merc) were selected# optimization of structures (cholesterol, monomers and complexes) was performed using gaussian 09 software and density functional theory (dft) at b3lyp level with a base set of g+31-6# according to the extracted data, the resulting complex between 2-mercaptobenzimidazole and cholesterol has the most stable energy state# therefore, the mip resulting from the electropolymerization of 2-mercaptobenzimidazole is expected to have the best interaction with the cholesterol molecule#
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کلیدواژه
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Molecular Imprinted Polymers (Mip) ,Computational Method ,Density Functional Theory (Dft) ,Cholesterol
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آدرس
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Urmia University Of Technology, Iran, Urmia University Of Technology, Iran, Urmia University Of Technology, Iran, Urmia University Of Technology, Iran, Urmia University Of Technology, Iran
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Authors
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