Study on the binding ability of cobalt-porphyrin with small volatile organic compounds based on density functional theory

2014 ◽  
Vol 6 (10) ◽  
pp. 3360 ◽  
Author(s):  
Haiyang Gu ◽  
Xingyi Huang ◽  
Liya Yao ◽  
Ernest Teye ◽  
Yan Wen
Keyword(s):  
Density Functional Theory ◽  
Volatile Organic Compounds ◽  
Organic Compounds ◽  
Density Functional ◽  
Binding Ability ◽  
Functional Theory ◽  
Cobalt Porphyrin ◽  
Volatile Organic

Electronic Structures and Spectroscopic Properties of Fluorescent Sensor Reacting with Volatile Organic Compounds: A Theoretical Analysis

2021 ◽  
Vol 16 (4) ◽  
pp. 584-590
Author(s):  
Haiyang Gu ◽  
Xingyi Huang ◽  
Quansheng Chen ◽  
Chin Ping Tan ◽  
Yanhui Sun
Keyword(s):  
Density Functional Theory ◽  
Volatile Organic Compounds ◽  
Organic Compounds ◽  
Molecular Orbital ◽  
Density Functional ◽  
Energy Gap ◽  
Basis Set ◽  
Functional Theory ◽  
Array Sensor ◽  
Volatile Organic

A theoretical study of copper porphyrin (CuP), without any meso substituent, reacting with different volatile organic compounds (VOCs), recently applied as the dye in the fluorescent array sensor was calculated for the ground and excited electronic states. Geometry structures of CuP and its complexes were optimized by using density functional theory coupled with B3LYP/LAN2DZ basis set, whereas excitation energies were calculated by time-dependent density functional theory at the same level. The calculated relative energies of CuP and its complexes have displayed the following order: CuP-L6 < CuP-L1 < CuP-H2S < CuP < CuP-L4 < CuP-L2 < CuP-O2 < CuP-L5 < CuP-L3. The relative energies between CuP and propionaldehyde (L6) possess the lowest energy gap, causing the binding to react more efficiently and faster than the other complexes. The results also reveal that the addition of VOCs has a significant influence on the spectrum property and energy gap between the highest occupied molecular orbital (HOMO) and lowest unoccupied molecular orbital (LUMO). This study suggests that the calculation result is useful for the application of a CuP-based fluorescent array sensor for a special analyte.

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