Auride ion interaction with borane: A theoretical study of AuBH3−

Fabio Pichierri

doi:10.1016/j.cplett.2021.139288

Auride ion interaction with borane: A theoretical study of AuBH₃⁻

Fabio Pichierri

ENG - Chemical Engineering

Research output: Contribution to journal › Article › peer-review

1 Citation (Scopus)

Abstract

Using ab initio calculations in combination with the quantum theory of atoms in molecules (QTAIM) we investigate the molecular complex between the auride ion and borane. QTAIM indicates that about 1/3 of the negative charge of Au⁻ is transferred to borane to establish a shared interaction mainly covalent in character. The replacement of BH₃ by BF₃ decreases the interaction strength. A similar trend is observed in the isoelectronic complexes with mercury which are stabilized by much weaker interactions. The interaction of AuBH₃⁻ with alkali metal ions (Li⁺ to Cs⁺) yields neutral complexes which are stabilized by electrostatic effects.

Original language	English
Article number	139288
Journal	Chemical Physics Letters
Volume	788
DOIs	https://doi.org/10.1016/j.cplett.2021.139288
Publication status	Published - 2022 Feb 16

Keywords

Ab initio calculations
Auride ion
Borane
Donor–acceptor complexes
QTAIM

ASJC Scopus subject areas

Physics and Astronomy(all)
Physical and Theoretical Chemistry

Access to Document

10.1016/j.cplett.2021.139288

Cite this

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title = "Auride ion interaction with borane: A theoretical study of AuBH3−",

abstract = "Using ab initio calculations in combination with the quantum theory of atoms in molecules (QTAIM) we investigate the molecular complex between the auride ion and borane. QTAIM indicates that about 1/3 of the negative charge of Au− is transferred to borane to establish a shared interaction mainly covalent in character. The replacement of BH3 by BF3 decreases the interaction strength. A similar trend is observed in the isoelectronic complexes with mercury which are stabilized by much weaker interactions. The interaction of AuBH3− with alkali metal ions (Li+ to Cs+) yields neutral complexes which are stabilized by electrostatic effects.",

keywords = "Ab initio calculations, Auride ion, Borane, Donor–acceptor complexes, QTAIM",

author = "Fabio Pichierri",

note = "Funding Information: The author thanks the School of Engineering of Tohoku University for support. Also, the anonymous reviewers are gratefully acknowledged for their valuable comments. Publisher Copyright: {\textcopyright} 2021 Elsevier B.V.",

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doi = "10.1016/j.cplett.2021.139288",

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T1 - Auride ion interaction with borane

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AU - Pichierri, Fabio

N1 - Funding Information: The author thanks the School of Engineering of Tohoku University for support. Also, the anonymous reviewers are gratefully acknowledged for their valuable comments. Publisher Copyright: © 2021 Elsevier B.V.

PY - 2022/2/16

Y1 - 2022/2/16

N2 - Using ab initio calculations in combination with the quantum theory of atoms in molecules (QTAIM) we investigate the molecular complex between the auride ion and borane. QTAIM indicates that about 1/3 of the negative charge of Au− is transferred to borane to establish a shared interaction mainly covalent in character. The replacement of BH3 by BF3 decreases the interaction strength. A similar trend is observed in the isoelectronic complexes with mercury which are stabilized by much weaker interactions. The interaction of AuBH3− with alkali metal ions (Li+ to Cs+) yields neutral complexes which are stabilized by electrostatic effects.

AB - Using ab initio calculations in combination with the quantum theory of atoms in molecules (QTAIM) we investigate the molecular complex between the auride ion and borane. QTAIM indicates that about 1/3 of the negative charge of Au− is transferred to borane to establish a shared interaction mainly covalent in character. The replacement of BH3 by BF3 decreases the interaction strength. A similar trend is observed in the isoelectronic complexes with mercury which are stabilized by much weaker interactions. The interaction of AuBH3− with alkali metal ions (Li+ to Cs+) yields neutral complexes which are stabilized by electrostatic effects.

KW - Ab initio calculations

KW - Auride ion

KW - Borane

KW - Donor–acceptor complexes

KW - QTAIM

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