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Zhenfeng Cao, Qibin Chen, Yunxiang Lu, Honglai Liu and Ying Hu Density functional theory study on the interaction between metalloporphyrins and NH3 International Journal of Quantum Chemistry 113

Article first published online: 5 JUN 2012 | DOI: 10.1002/qua.24192

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The binding behaviors of eight bivalent metalloporphyrins with NH3 is investigated by density functional theory. The understanding of the interaction behavior from a theoretical viewpoint is essential to the development of selective and effective gas sensors. As a linear relationship between the magnitude of charge transfer and the binding energy is found for these complexes, it is suggested that the Co porphyrins should interact more strongly with NH3, making it a promising sensing material.

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