Theoretical Study on Photochromism and Spectrum Properties of Spiropyran

Dong Jiu Zhang; Hai Feng Cheng; Zeng Yong Chu; Chao Yang Zhang; Xin Xing

doi:10.4028/www.scientific.net/AMR.335-336.1029

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HomeAdvanced Materials ResearchAdvanced Materials Research Vols. 335-336Theoretical Study on Photochromism and Spectrum...

Theoretical Study on Photochromism and Spectrum Properties of Spiropyran

Abstract:

In order to elucidate the mechanism of photochromism and spectrum properties observed for spiropyran, the model complexes of spiropyran, in which different substituent and structure are key factors, have been optimized by using ab initio and hybrid DFT programs. The primary relationship between the substituent species and structure and photochromism was given by simulation calculation.

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Periodical:

Advanced Materials Research (Volumes 335-336)

Pages:

1029-1034

DOI:

https://doi.org/10.4028/www.scientific.net/AMR.335-336.1029

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Online since:

September 2011

Authors:

Dong Jiu Zhang, Hai Feng Cheng, Zeng Yong Chu, Chao Yang Zhang, Xin Xing

Keywords:

Density Function Theory (DFT), Geometry Optimization, Photochromism, Spectrum Properties, Spiropyran

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References

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