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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.
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.
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Sensors and Materials
is covered by Science Citation Index Expanded (Clarivate Analytics), Scopus (Elsevier), and other databases.
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Sensors and Materials
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is covered by Science Citation Index Expanded (Clarivate Analytics), Scopus (Elsevier), and other databases.
Instructions to authors
English 日本語
Instructions for manuscript preparation
English 日本語
Template
English
Publisher
MYU K.K.
Sensors and Materials
1-23-3-303 Sendagi,
Bunkyo-ku, Tokyo 113-0022, Japan
Tel: 81-3-3827-8549
Fax: 81-3-3827-8547
MYU Research, a scientific publisher, seeks a native English-speaking proofreader with a scientific background. B.Sc. or higher degree is desirable. In-office position; work hours negotiable. Call 03-3827-8549 for further information.
MYU Research
(proofreading and recording)
MYU K.K.
(translation service)
The Art of Writing Scientific Papers
(How to write scientific papers)
(Japanese Only)
Sensors and Materials, Volume 29, Number 1 (2017)
Copyright(C) MYU K.K.
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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