A Multidimensional and Multinuclear Nuclear Magnetic Resonance Spectroscopy Strategy for Fine Structural Elucidation of Perhydropolysilazane

Li-Fei Yuan; Qian Li; Hui-Yuan Yang; Ji-Lei Chen; Ding-Yu Hou; Peng-Fei Li; Cai-Hong Xu; Zong-Bo Zhang

doi:10.1007/s10118-026-3804-5

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A Multidimensional and Multinuclear Nuclear Magnetic Resonance Spectroscopy Strategy for Fine Structural Elucidation of Perhydropolysilazane

RESEARCH ARTICLE | Updated：2026-09-16

- A Multidimensional and Multinuclear Nuclear Magnetic Resonance Spectroscopy Strategy for Fine Structural Elucidation of Perhydropolysilazane
- A Multidimensional and Multinuclear Nuclear Magnetic Resonance Spectroscopy Strategy for Fine Structural Elucidation of Perhydropolysilazane
- Chinese Journal of Polymer Science 2026年44卷页码：1-13
- Affiliations：
  
  a.Key Laboratory of Science and Technology on High-tech Polymer Materials, Institute of Chemistry, Chinese Academy of Sciences, Beijing 100190, China
  b.University of Chinese Academy of Sciences, Beijing 100149, China
  c.Beijing National Laboratory for Molecular Sciences, State Key Laboratory of Polymer Physics and Chemistry, Institute of Chemistry, Chinese Academy of Sciences, Beijing 100190, China
  d.Center for Physicochemical Analysis and Measurements, Institute of Chemistry, Chinese Academy of Sciences, Beijing 100190, China
- Author bio：
  
  lpf2017@iccas.ac.cn (P.F.L.)
  zongbo@iccas.ac.cn (Z.B.Z.)
- Funds：
  
  A portion of this work was based on data obtained from the Nuclear Magnetic Resonance Technology Group of the Institute of Chemistry, Chinese Academy of Sciences. The authors gratefully acknowledge the cooperation of the NMR scientists at the Nuclear Magnetic Resonance Technology Group. This study was financially supported by the National Natural Science Foundation of China (No. 52402368).;2026 Rising Scholar: Zong-Bo Zhang is a Professor and PhD supervisor at the Institute of Chemistry, Chinese Academy of Sciences, where he currently serves as a Principal Investigator in the Laboratory of Polymer Materials for Extreme Environments. His research interests focus on synthesis and application of polymer-derived ceramic precursors. Prof. Zhang has made significant breakthroughs in the synthesis of silicon-containing polymeric precursors and promoting theirs large-scale application as matrix for ceramic composites, high-temperature resistant adhesives and functional coatings . He has published over 50 papers and filed more than 30 patents.The authors declare no interest conflict.Electronic supplementary information (ESI) is available free of charge in the online version of this article at http://doi.org/10.1007/s10118-026-3804-5.The data supporting the findings of this study are available from the corresponding author upon reasonable request.
- DOI：10.1007/s10118-026-3804-5
  中图分类号：
- 收稿：2026-05-27，
  
  录用：2026-07-05，
  
  网络首发：2026-09-16，
  
  纸质出版：2026-08
- Accepted：
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Yuan, L. F.; Li, Q.; Yang, H. Y.; Chen, J. L.; Hou, D. Y.; Li, P. F.; Xu, C. H.; Zhang, Z. B. A multidimensional and multinuclear nuclear magnetic resonance spectroscopy strategy for fine structural elucidation of perhydropolysilazane. Chinese J. Polym. Sci. https://doi.org/10.1007/s10118-026-3804-5

Li-Fei Yuan, Qian Li, Hui-Yuan Yang, et al. A Multidimensional and Multinuclear Nuclear Magnetic Resonance Spectroscopy Strategy for Fine Structural Elucidation of Perhydropolysilazane[J/OL]. Chinese Journal of Polymer Science, 2026, 441-13.
Yuan, L. F.; Li, Q.; Yang, H. Y.; Chen, J. L.; Hou, D. Y.; Li, P. F.; Xu, C. H.; Zhang, Z. B. A multidimensional and multinuclear nuclear magnetic resonance spectroscopy strategy for fine structural elucidation of perhydropolysilazane. Chinese J. Polym. Sci. https://doi.org/10.1007/s10118-026-3804-5 DOI：

Li-Fei Yuan, Qian Li, Hui-Yuan Yang, et al. A Multidimensional and Multinuclear Nuclear Magnetic Resonance Spectroscopy Strategy for Fine Structural Elucidation of Perhydropolysilazane[J/OL]. Chinese Journal of Polymer Science, 2026, 441-13. DOI： 10.1007/s10118-026-3804-5.

摘要

Abstract

Perhydropolysilazane (PHPS) is a silicon-nitrogen backbone polymer widely utilized as a ceramic precursor; however

a deep understanding of its molecular structure has been hindered by the complex and highly branched architecture. This work presents a systematic and quantitative investigation into the molecular structure of PHPS by integrating advanced characterization techniques

including multidimensional nuclear magnetic resonance spectroscopy (

H-/

Si-/

N-NMR)

gel permeation chromatography with multi-angle light scattering and differential viscometry (GPC-MALS-Vis)

and molecular simulations. Through multidimensional NMR analysis

five fundamental structural units (―SiH

―SiH

―NH

and ―N) were identified

with no detectable ―NH

groups. A dual-nucleus quantification strategy based on

H- and

Si-NMR enabled the precise determination of the molar ratios of these structural units. Building upon these results

two structural parameters—branching degree (

) and number of cyclization (

)—were introduced to quantitatively characterize the network topology of PHPS. Subsequently

three-dimensional molecular models were constructed

via

density functional theory (DFT) simulations to reveal the micro-conformations of the polymer. This study establishes a robust characterization framework that reveals the fine structure and network topology of PHPS

thereby providing a significant theoretical foundation and technical support for structural tailoring and performance optimization to meet the demanding requirements of integrated circuits

functional coatings

and advanced functional materials.

关键词

Keywords

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