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Vibrational Analysis for Decomposition Reactions of Fluorochloromethanol and Its Isomers

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Abstract

All species involved the multichannel decomposition reaction system of fluorochloromethanol and its isomers have been optimized utilizing a GAUSSIAN98 procedure package at B3LYP/6-311++G* level. After zero-point energy calibration, the potential energy surface is determined. The reactant CHFClOH has 12 reaction channels including five nonbarrier pathways. For its isomers CH2FOCl and CH2ClOF, there are four and two channels, respectively. Vibrational analysis is employed to elucidate the reaction mechanism.

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Authors and Affiliations

  1. Department of Chemistry, Qufu Normal University, 273165, Qufu, Shandong, P. R. of China

    Zheng Yu Zhou, Hui Fu & Xin Ming Zhou

  2. State Key Laboratory Crystal Materials, Shandong University, 250100, Jinan, P. R. of China

    Zheng Yu Zhou

  3. Department of Chemistry, Taishan College, 271021, Taian, P. R. of China

    Xue Li Cheng

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  1. Zheng Yu Zhou
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  2. Xue Li Cheng
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  3. Hui Fu
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  4. Xin Ming Zhou
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Zhou, Z.Y., Cheng, X.L., Fu, H. et al. Vibrational Analysis for Decomposition Reactions of Fluorochloromethanol and Its Isomers. Structural Chemistry 15, 185–194 (2004). https://doi.org/10.1023/B:STUC.0000021526.85876.e4

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  • DOI: https://doi.org/10.1023/B:STUC.0000021526.85876.e4

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