B[μ-H(CO<sub>3</sub>)<sub>2</sub>]: An Acentric Boron Hydrogencarbonate with [μ-H(CO<sub>3</sub>)<sub>2</sub>]<sup>3–</sup> Complex Anions

The hydrous borocarbonate B[μ-H(CO<sub>3</sub>)<sub>2</sub>] was synthesized in a laser-heated diamond anvil cell at moderate pressures (∼20 GPa) and temperatures (∼1500(200) K) by a reaction between B<sub>2</sub>O<sub>3</sub>, CO<sub>2</sub> and H<sub>2</sub>O. The crystal structure was obtained from synchrotron single-crystal X-ray diffraction and confirmed by a combination of density functional theory (DFT) calculations and Raman spectroscopy. Second harmonic generation (SHG) measurements corroborated the acentric space group, while DFT calculations provided the complete SHG tensor. In the [μ-H(CO<sub>3</sub>)<sub>2</sub>]<sup>3-</sup> building block two [CO<sub>3</sub>]<sup>2-</sup> groups are connected by sharing a hydrogen atom, which is bound in a nearly linear and symmetric O-H-O arrangement. B[μ-H(CO<sub>3</sub>)<sub>2</sub>] is a hydrous borocarbonate without further cations, combining interesting chemical and physical properties such as symmetric hydrogen bonds and a significant SHG intensity.

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Publication Details

Journal
Inorganic Chemistry
Published
2025-09-16
DOI
https://doi.org/10.1021/acs.inorgchem.5c03153
Citations
2
Primary Topic
Crystallography and molecular interactions
Type
article
Field-Weighted Citation Impact
3.51
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article

B[μ-H(CO3)2]: An Acentric Boron Hydrogencarbonate with [μ-H(CO3)2]3– Complex Anions

Valentin Kovalev, Dominik Spahr, Elena A. Bykova, B. Winkler et al.
2 citations
Inorganic Chemistry
Crystallography and molecular interactions
3.51
article

B[μ-H(CO3)2]: An Acentric Boron Hydrogencarbonate with [μ-H(CO3)2]3– Complex Anions

Valentin Kovalev, Dominik Spahr, Elena A. Bykova, B. Winkler, Jonathan Paul Wright, Maxim Bykov, Lkhamsuren Bayarjargal, Victor Milman, Lukas Brüning, Tim H. Reuter, Lena Wedek
article en
2 citations

Abstract

The hydrous borocarbonate B[μ-H(CO<sub>3</sub>)<sub>2</sub>] was synthesized in a laser-heated diamond anvil cell at moderate pressures (∼20 GPa) and temperatures (∼1500(200) K) by a reaction between B<sub>2</sub>O<sub>3</sub>, CO<sub>2</sub> and H<sub>2</sub>O. The crystal structure was obtained from synchrotron single-crystal X-ray diffraction and confirmed by a combination of density functional theory (DFT) calculations and Raman spectroscopy. Second harmonic generation (SHG) measurements corroborated the acentric space group, while DFT calculations provided the complete SHG tensor. In the [μ-H(CO<sub>3</sub>)<sub>2</sub>]<sup>3-</sup> building block two [CO<sub>3</sub>]<sup>2-</sup> groups are connected by sharing a hydrogen atom, which is bound in a nearly linear and symmetric O-H-O arrangement. B[μ-H(CO<sub>3</sub>)<sub>2</sub>] is a hydrous borocarbonate without further cations, combining interesting chemical and physical properties such as symmetric hydrogen bonds and a significant SHG intensity.

Inorganic ChemistryVol. 64(38)
Goethe University Frankfurt (DE), European Synchrotron Radiation Facility (FR), Dassault Systèmes (United Kingdom) (GB)
Openalex Percentile: Top 7%
Crystallography and molecular interactions
3.51
DOIOpen Access PDFOpenAlex
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