Related Experiment Video
Updated: Jul 17, 2026
13:56
Probe Type II Band Alignment in One-Dimensional Van Der Waals Heterostructures Using First-Principles Calculations
Published on: October 12, 2019
Uncovering the linear boron environment in Na3BP2 through solid-state 11B NMR spectroscopy
Andrew P Porter1,2, Rick W Dorn1,2, Scott L Carnahan1,2
1Ames National Laboratory, Division of Materials Science and Engineering, Ames, Iowa 50011, USA.
Physical Chemistry Chemical Physics : PCCP
|July 16, 2026
Summary
This study characterizes the linear boron-phosphorus unit in Na3BP2 using solid-state NMR and DFT. Findings reveal a unique two-coordinate boron environment, advancing boron chemistry and materials science.
Area of Science:
- Inorganic Chemistry
- Materials Science
- Solid-State Chemistry
Background:
- Boron compounds offer diverse structures with applications in chemistry and materials.
- Characterizing novel boron motifs is crucial for expanding their utility.
Purpose of the Study:
- To characterize the linear P-B-P unit in Na3BP2.
- To elucidate the electronic and structural properties of this boron motif.
Main Methods:
- Solid-state Nuclear Magnetic Resonance (ssNMR) spectroscopy at high fields.
- Density Functional Theory (DFT) calculations.
- Analysis of chemical shift anisotropy (CSA) and quadrupolar coupling constants (CQ).
Main Results:
- Distinct chemical environment for the two-coordinate boron atom identified.
- Experimental NMR parameters (CSA span Ω=280 ppm, CQ=3.0 MHz) obtained.
- DFT calculations validated experimental findings, showing good agreement.
Conclusions:
- The study provides valuable NMR data for linear boron motifs.
- Findings contribute to understanding boron coordination in inorganic compounds.
- Expands knowledge in boron chemistry for potential advanced material applications.
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