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Vol. 34, No. 8(3), S&M3042

Notice of retraction
Vol. 32, No. 8(2), S&M2292

Print: ISSN 0914-4935
Online: ISSN 2435-0869
Sensors and Materials
is an international peer-reviewed open access journal to provide a forum for researchers working in multidisciplinary fields of sensing technology.
Sensors and Materials
is covered by Science Citation Index Expanded (Clarivate Analytics), Scopus (Elsevier), and other databases.

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Sensors and Materials, Volume 29, Number 1 (2017)
Copyright(C) MYU K.K.
pp. 77-83
S&M1302 Research Paper
https://doi.org/10.18494/SAM.2017.1406
Published: January 25, 2017

Molecular Interaction between Colorimetric Sensor Array and Volatile Organic Compounds Considering Density Functional Theory [PDF]

Haiyang Gu, Yanhui Sun, Xingyi Huang, and Huang Dai

(Received May 19, 2016; Accepted June 14, 2016)

Keywords: colorimetric sensor array, density functional theory, copper porphyrin, food quality

A theoretical study based on density functional theory (DFT) at the B3LYP/LANL2DZ level was carried out to investigate the ability of a colorimetric sensor array (CSA) to bind volatile organic compounds (VOCs). Copper porphyrin (CuP) is the common dye that is used to represent a CSA in this study. There are three possible spin states for CuP and CuP-VOCs, namely, singlet, triplet, and quintet. However, the ground state for CuP is the triplet state, except for CuP-O2. This theoretical study reflects that CuP is very sensitive to N2 necessitating a change of the carrier gas from N2 to another gas. The ability of CuP to bind VOCs can be classified into three levels on the basis of binding energy. The results of this study suggest that theoretical investigations will be useful for optimizing the CSA sensor for a specific analyte.

Corresponding author: Xingyi Huang


Cite this article
Haiyang Gu, Yanhui Sun, Xingyi Huang, and Huang Dai, Molecular Interaction between Colorimetric Sensor Array and Volatile Organic Compounds Considering Density Functional Theory, Sens. Mater., Vol. 29, No. 1, 2017, p. 77-83.



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