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
- Chinese Journal of Polymer Science Vol. 44, Pages: 1-13(2026)
- 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：
- DOI：10.1007/s10118-026-3804-5
  CLC：
- Received：27 May 2026，
  
  Accepted：05 July 2026，
  
  Online First：16 September 2026，
  
  Published：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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