文章基本信息

标题：Study on the Property of Colorimetric Sensor Array Binding Volatile Organic Compounds using Density Functional Theory
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作者：Haiyang Gu ; Yanhui Sun ; Xingyi Huang 等
期刊名称：Advance Journal of Food Science and Technology
印刷版ISSN：2042-4868
电子版ISSN：2042-4876
出版年度：2016
卷号：11
期号：1
页码：77-81
DOI：10.19026/ajfst.11.2358
出版社：MAXWELL Science Publication
摘要：Colorimetric Sensor Array (CSA) has been developed in the application of detection and evaluation of food quality. Theoretical study using Density Functional Theory (DFT) at B3LYP/LANL2DZ level was carried out to investigate the ability of CSA sensor binding Volatile Organic Compounds (VOCs) at molecular level. The binding energy representing the sensitivity of CSA sensor was analyzed. The ability of CSA sensor binding VOCs was classified into three groups by the comparison of binding energy. This study suggests that the theoretical calculation is useful for the optimization of CSA sensor in the further experiment.