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Theoretical study on the structures, isomerization and stability of SiC4 isomers

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Abstract

The structures, energetics, dipole moments, vibrational spectra, rotational constants, and isomerization of singlet SiC4 isomers were explored using ab initio methods. Five types of isomers, a total of 11 minima, connected by 11 interconversion transition states, were located on the potential energy surface at the MP2/6-311G(d, p) level. More accurate energies were obtained at the G3(MP2) level. With the highest isomerization barrier, a C2v tetra-angular cone possesses the largest kinetic stability. The lowest-lying structure, linear SiCCCC is also highly kinetically stabilized. Besides, D2d bicyclic c-Si(CC)2, C2v five-membered ring c-SiCCCC, another C2v tetra-angular cone isomer and C3v trigonal bipyramid isomer are also considered to be kinetically stable, because their isomerization barriers are all over 10 kcal/mol. Other isomers cannot be kinetically stabilized with considerably low isomerization barriers. Investigation on the vibrational spectra, dipole moments, and rotational constants for SiC4 isomers are valuable for their detections in the interstellar space and laboratory.

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Acknowledgments

This work is supported by the National Natural Science Foundation of China (No. 20773021 and No. 20773048) and by the China Postdoctoral Science Foundation (No. 20090451127). We are greatly thankful for the referees’ helpful comments.

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Authors and Affiliations

  1. Faculty of Chemistry, Institute of Functional Material Chemistry, Northeast Normal University, Renmin Street 5268, 130024, Changchun, Jilin, People’s Republic of China

    Hao Sun, Fang Wang, Xiumei Pan, Zhongmin Su & Rongshun Wang

  2. School of Public Health, Jilin University, Xinmin Street 1163, 130021, Changchun, Jilin, People’s Republic of China

    Hongwei Gong

  3. State Key Laboratory of Theoretical and Computational Chemistry, Institute of Theoretical Chemistry, Jilin University, 130023, Changchun, Jilin, People’s Republic of China

    Hao Sun, Huiling Liu, Chiachung Sun & Xuri Huang

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  1. Hao Sun
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  2. Hongwei Gong
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  3. Huiling Liu
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  4. Fang Wang
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Correspondence to Rongshun Wang or Xuri Huang.

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Sun, H., Gong, H., Liu, H. et al. Theoretical study on the structures, isomerization and stability of SiC4 isomers. Theor Chem Acc 126, 15–25 (2010). https://doi.org/10.1007/s00214-009-0646-5

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  • DOI: https://doi.org/10.1007/s00214-009-0646-5

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