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Molecular structure and spectroscopic properties of two radicals of C4H2N: a DFT study

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Abstract

Context

The cyano propargyl radical (CH2C3N and HC3HCN) is important reaction intermediate in both combustion flames and extraterrestrial environments such as cold molecular clouds and circumstellar envelopes of carbon stars. The acquisition of spectroscopic constants and anharmonic effect facilitates a more in-depth study of this radical. However, the data available in the literature do not allow the precise predictions for it in the interstellar medium. In this work, complete spectroscopic parameters as well as anharmonic constants of two radicals of C4H2N have been evaluated by different DFT methods. The calculated results show that it is reasonable to study the molecular spectroscopic properties of C4H2N by wB97XD/6-311++G theoretical level. On this basis, the sextic centrifugal distortion constants, anharmonic constants, vibration-rotation interaction constants, and so on are predicted for the study of high-precision rovibrational spectrum. In addition, the relationship between the anharmonic effect and vibration mode of CH2C3N and HC3HCN and their infrared spectroscopic characteristics are discussed.

Methods

The calculation of the anharmonic force fields and spectroscopy properties was performed using B3LYP, B3PW91, CAM-B3LYP, and wB97XD methods combined with the 6-311++G and aug-ccpVTZ basis sets, respectively, by the Gaussian16 program suite. The IR spectra were performed with Multiwfn3.8.

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Data availability

The datasets generated during and/or analyzed during the current study are available from the corresponding author on reasonable request.

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Funding

This work was supported by the National Natural Science Foundation of China (Grant No. 12274191) and the Natural Science Foundation of Shandong Province (Grant No. ZR2020MA079). All calculations were carried out at the Langchao Super Computer Center (LCSCC) of Ludong University.

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Authors and Affiliations

  1. School of Physics and Optoelectronics Engineering, Ludong University, Yantai, 264025, China

    Xiaomin Song, Meishan Wang, Yanliang Zhao, Chuanlu Yang, Xiaoguang Ma & Yuanju Li

  2. School of Integrated Circuits, Ludong University, Yantai, 264025, China

    Meishan Wang

  3. Department of Physics, Baotou Teacher’s College, Baotou, 014030, China

    Weixiu Pang

Authors
  1. Xiaomin Song
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  2. Meishan Wang
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  3. Yanliang Zhao
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  7. Yuanju Li
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Contributions

Xiaomin Song: writing—original draft, methodology, data curation. Meishan Wang: software, supervision, writing—review and editing. Yanliang Zhao: writing—review and editing, formal analysis. Chuanlu Yang: project administration. Xiaoguang Ma: writing—review and editing. Weixiu Pang: formal analysis. Yuanju Li: formal analysis.

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Correspondence to Meishan Wang.

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Song, X., Wang, M., Zhao, Y. et al. Molecular structure and spectroscopic properties of two radicals of C4H2N: a DFT study. J Mol Model 29, 56 (2023). https://doi.org/10.1007/s00894-023-05448-0

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  • DOI: https://doi.org/10.1007/s00894-023-05448-0

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