US EPA

4811393 

Journal Article 

Investigating the Design Strategy of Colorimetric Sensor Array Using Time-Dependent Density Functional Theory 

Gu, H; Miao, W; Du, Q; Sun, Y; Wen, Yan 

2015 

Yes 

Journal of Computational and Theoretical Nanoscience
ISSN: 1546-1955 

12 

9 

2395-2398 

10.1166/jctn.2015.4038 

WOS:000365412900057 

Colorimetric sensor array (CSA) is considered to be a rapid, nondestructive and helpful technology to evaluate food quality. The color change of CSA sensor before and after binding to volatile organic compounds (VOCs) is used as the data to indicate the food quality. The theoretical method based on time-dependent density functional theory (TD-DFT) was used to investigate the color change on the molecular level to simplify the sensor design process. According to the analysis of spectral change, the sensitivity of cobalt-phthalocyanine (CoPc) binding VOCs can be divided into four levels. N-2 can be very easily detected and identified by CoPc, followed by propane and acetic ether, and then trimethylamine, ethanol and O-2, whereas acetone, formaldehyde and H2S is very difficult to be detected and identified by CoPc. This work provided a novel and effective strategy to design a proper CSA sense for a special sample. 

Colorimetric Sensor Array; Phthalocyanine; Volatile Organic Compounds