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Theoretical study on the noncovalent interactions involving triplet diphenylcarbene

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Abstract

The properties of some types of noncovalent interactions formed by triplet diphenylcarbene (DPC3) have been investigated by means of density functional theory (DFT) calculations and quantum theory of atoms in molecule (QTAIM) studies. The DPC3···LA (LA = AlF3, SiF4, PF5, SF2, ClF) complexes have been analyzed from their equilibrium geometries, binding energies, and properties of electron density. The triel bond in the DPC3···AlF3 complex exhibits a partially covalent nature, with the binding energy − 65.7 kJ/mol. The tetrel bond, pnicogen bond, chalcogen bond, and halogen bond in the DPC3···LA (LA = SiF4, PF5, SF2, ClF) complexes show the character of a weak closed-shell noncovalent interaction. Polarization plays an important role in the formation of the studied complexes. The strength of intermolecular interaction decreases in the order LA = AlF3 > ClF > SF2 > SiF4 > PF5. The electron spin density transfers from the radical DPC3 to ClF and SF2 in the formation of halogen bond and chalcogen bond, but for the DPC3···AlF3/SiF4/PF5 complexes, the transfer of electron spin density is minimal.

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Funding

This work was supported by the National Natural Science Foundation of China (Contract no. 21973027 of Prof. Xiaoyan Li), Natural Science Foundation of Hebei Province (Contract no. B2020205002 of Prof. Xiaoyan Li), and the Foundation of Hebei Normal University (Contract no. L2018Z04 of Dr. Xueying Zhang).

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  1. Chunhong Zhao and Hui Lin contributed equally to this work.

Authors and Affiliations

  1. College of Chemistry and Materials Science, Hebei Key Laboratory of Inorganic Nano-materials, Hebei Normal University, Shijiazhuang, 050024, People’s Republic of China

    Hui Lin, Aiting Shan, Xiaoyan Li & Xueying Zhang

  2. Huihua College of Hebei Normal University, Shijiazhuang, 050024, People’s Republic of China

    Chunhong Zhao & Shaofu Guo

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  1. Chunhong Zhao
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  2. Hui Lin
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Contributions

Chunhong Zhao: investigation and writing—original draft; Hui Lin: formal analysis and data curation; Aiting Shan: visualization; Shaofu Guo: writing—review and editing; Xiaoyan Li: methodology and supervision; Xueying Zhang: conceptualization and supervision.

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Correspondence to Xueying Zhang.

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Zhao, C., Lin, H., Shan, A. et al. Theoretical study on the noncovalent interactions involving triplet diphenylcarbene. J Mol Model 27, 224 (2021). https://doi.org/10.1007/s00894-021-04838-6

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