Photoelectron Spectroscopy and Computational Study on Microsolvated [B10H10]2– Clusters and Comparisons to Their [B12H12]2– Analogues DOI
Wenjin Cao, Zhubin Hu, Haitao Sun

и другие.

The Journal of Physical Chemistry A, Год журнала: 2024, Номер 128(33), С. 6981 - 6988

Опубликована: Авг. 7, 2024

Microhydrated closo-boranes have attracted great interest due to their superchaotropic activity related the well-known Hofmeister effect and important applications in biomedical battery fields. In this work, we report a combined negative ion photoelectron spectroscopy quantum chemical investigation on hydrated closo-decaborate clusters [B10H10]2–·nH2O (n = 1–7) with direct comparison analogues [B12H12]2–·nH2O free water clusters. A single H2O molecule is found be sufficient stabilize intrinsically unstable [B10H10]2– dianion. The first two molecules strongly interact solute forming B–H···H–O dihydrogen bonds while additional show substantially reduced binding energies. Unlike possessing highly structured network attached arranged unified pattern by maximizing bonding, distinct structural arrangements of within are achieved cluster networks from trimer heptamer resembling Such difference arises variations size, symmetry, charge distributions between these dianions. present finding again confirms diversity hydrogen-bonding microhydrated enriches our understanding aqueous borate chemistry.

Язык: Английский

Theoretical Investigation of Bond Dissociation Energies of exo-Polyhedral B–H and B–F Bonds of closo-Borate Anions [BnHn−1X]2− (n = 6, 10, 12; X = H, F) DOI Creative Commons
I. N. Klyukin, Anastasia V. Kolbunova, Alexander S. Novikov

и другие.

Computation, Год журнала: 2025, Номер 13(2), С. 28 - 28

Опубликована: Янв. 25, 2025

This paper reports on a theoretical investigation of the bond dissociation energies B–H and B–F interactions closo-borate anions [BnHn−1X]2− (n = 6, 10 12; X H F), in which homolytic heterolytic breaking cases were considered, main trends energy values analysed. The wB97X-D3/TZVPP level theory was applied for geometry optimisation molecular species under consideration. DLPNO-CCSDT/CBS single-point calculations made to ensure an accurate estimation target systems’ electronic energy. correlations between value variables such as electron density descriptors frontier orbital (HOMO, SOMO LUMO) established.

Язык: Английский

Процитировано

0
Probing the Electronic Structure of [B10H10]2– Dianion Encapsulated by an Octamethylcalix[4]pyrrole Molecule DOI
Wenjin Cao, Jonas Warneke, Xue‐Bin Wang

и другие.

The Journal of Physical Chemistry A, Год журнала: 2024, Номер 128(17), С. 3361 - 3369

Опубликована: Апрель 23, 2024

Despite being an important

Процитировано

2
Noble Gas Anions: An Overview of Strategies and Bonding Motifs DOI Creative Commons
Stefano Borocci, Felice Grandinetti, Nico Sanna

и другие.

Chemistry - An Asian Journal, Год журнала: 2024, Номер 19(14)

Опубликована: Май 13, 2024

This review article aims to provide an overview of the strategies employed prepare noble gas anions under different environments and experimental conditions, bonding motifs typically occurring in these species. Observed systems include fixed into synthesized salts, detected phase or high-pressure devices. The major role theoretical calculations is also highlighted, not only support experiments, but as effective predicting still unreported chemistry overall appears a varied rich paint, offering fascinating opportunities for both experimentalists theoreticians.

Язык: Английский

Процитировано

1
Photoelectron Spectroscopy and Computational Study on Microsolvated [B10H10]2– Clusters and Comparisons to Their [B12H12]2– Analogues DOI
Wenjin Cao, Zhubin Hu, Haitao Sun

и другие.

The Journal of Physical Chemistry A, Год журнала: 2024, Номер 128(33), С. 6981 - 6988

Опубликована: Авг. 7, 2024

Microhydrated closo-boranes have attracted great interest due to their superchaotropic activity related the well-known Hofmeister effect and important applications in biomedical battery fields. In this work, we report a combined negative ion photoelectron spectroscopy quantum chemical investigation on hydrated closo-decaborate clusters [B10H10]2–·nH2O (n = 1–7) with direct comparison analogues [B12H12]2–·nH2O free water clusters. A single H2O molecule is found be sufficient stabilize intrinsically unstable [B10H10]2– dianion. The first two molecules strongly interact solute forming B–H···H–O dihydrogen bonds while additional show substantially reduced binding energies. Unlike possessing highly structured network attached arranged unified pattern by maximizing bonding, distinct structural arrangements of within are achieved cluster networks from trimer heptamer resembling Such difference arises variations size, symmetry, charge distributions between these dianions. present finding again confirms diversity hydrogen-bonding microhydrated enriches our understanding aqueous borate chemistry.

Язык: Английский

Процитировано

1