Theoretical Investigation on the Degradation Mechanism of Furan Ring and Restructuring of the Fragmental Units

Chin J Mater Res

2012, Vol. 26

Issue (2): 162-168 DOI:

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Theoretical Investigation on the Degradation Mechanism of Furan Ring and Restructuring of the Fragmental Units

JI Huiling¹, YUAN Hongguan¹, JIANG Nan², WANG Jigang¹

1.Jiangsu Key Laboratory of Advanced Metallic Materials, School of Materials Science and Engineering, Southeast University, Nanjing 211189
2.School of Pharmacy, Nanjing Medial University, Nanjing 210029

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JI Huiling YUAN Hongguan JIANG Nan WANG Jigang. Theoretical Investigation on the Degradation Mechanism of Furan Ring and Restructuring of the Fragmental Units. Chin J Mater Res, 2012, 26(2): 162-168.

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Abstract The degradation and restructuring mechanisms of furan units were investigated by Gaussian software based on the Density Functional Theory (DFT) in this paper. Results show that: (1)The carbon-oxygen bonds on furan ring are active sites during pyrolysis. Therefore, the protection of active carbon-oxygen bonds will be beneficial to improve heat-resistance of furan resin and provide novel ways for modification of furan by ceramic particles. (2)The ring-opening products will change into six-membered carbon rings trough rearrangements. The reservation and transformation of residual resin groups contribute to increase carbon yield ration. (3)The emergence and migration of hydrogen radical are basic characteristic of ring-opening reaction and structural re-arrangement.

Key words: organic polymer materials furan degradation restructuring gaussian 03

Received: 19 December 2011

ZTFLH:

TB324

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Supported by National Nature Science Foundation of China No.20874011, Scientific Research Foundation for the Returned Overseas Chinese Scholars sponsored by State Education Ministry, and Doctoral Program of Higher Education Foundation No.20100092110030.

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