Generation and Identification of the Linear OCBNO and OBNCO Molecules with 24 Valence Electrons

Guohai Deng; Sudip Pan; Jiaye Jin; Guanjun Wang; Lili Zhao; Mingfei Zhou; Gernot Frenking

doi:10.1002/chem.202003886

Generation and Identification of the Linear OCBNO and OBNCO Molecules with 24 Valence Electrons

Guohai Deng, Sudip Pan, Jiaye Jin, Guanjun Wang, Lili Zhao, Mingfei Zhou, Gernot Frenking

School of Chemistry and Moleculai Engineering

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

8 Scopus citations

Abstract

Two structural isomers containing five second-row element atoms with 24 valence electrons were generated and identified by matrix-isolation IR spectroscopy and quantum chemical calculations. The OCBNO complex, which is produced by the reaction of boron atoms with mixtures of carbon monoxide and nitric oxide in solid neon, rearranges to the more stable OBNCO isomer on UV excitation. Bonding analysis indicates that the OCBNO complex is best described by the bonding interactions between a triplet-state boron cation with an electron configuration of (2s)⁰(2p_σ)⁰(2p_π)² and the CO/NO⁻ ligands in the triplet state forming two degenerate electron-sharing π bonds and two ligand-to-boron dative σ bonds.

Original language	English
Pages (from-to)	412-418
Number of pages	7
Journal	Chemistry - A European Journal
Volume	27
Issue number	1
DOIs	https://doi.org/10.1002/chem.202003886
State	Published - 4 Jan 2021

Keywords

IR spectroscopy
ab initio calculations
bonding analysis
boron
matrix isolation

Access to Document

10.1002/chem.202003886

Cite this

@article{70f2557e244f47778bafc897cb315f5b,

title = "Generation and Identification of the Linear OCBNO and OBNCO Molecules with 24 Valence Electrons",

abstract = "Two structural isomers containing five second-row element atoms with 24 valence electrons were generated and identified by matrix-isolation IR spectroscopy and quantum chemical calculations. The OCBNO complex, which is produced by the reaction of boron atoms with mixtures of carbon monoxide and nitric oxide in solid neon, rearranges to the more stable OBNCO isomer on UV excitation. Bonding analysis indicates that the OCBNO complex is best described by the bonding interactions between a triplet-state boron cation with an electron configuration of (2s)0(2pσ)0(2pπ)2 and the CO/NO− ligands in the triplet state forming two degenerate electron-sharing π bonds and two ligand-to-boron dative σ bonds.",

keywords = "IR spectroscopy, ab initio calculations, bonding analysis, boron, matrix isolation",

author = "Guohai Deng and Sudip Pan and Jiaye Jin and Guanjun Wang and Lili Zhao and Mingfei Zhou and Gernot Frenking",

note = "Publisher Copyright: {\textcopyright} 2020 The Authors. Chemistry - A European Journal published by Wiley-VCH GmbH",

year = "2021",

month = jan,

day = "4",

doi = "10.1002/chem.202003886",

language = "英语",

volume = "27",

pages = "412--418",

journal = "Chemistry - A European Journal",

issn = "0947-6539",

publisher = "John Wiley and Sons Inc",

number = "1",

}

TY - JOUR

T1 - Generation and Identification of the Linear OCBNO and OBNCO Molecules with 24 Valence Electrons

AU - Deng, Guohai

AU - Pan, Sudip

AU - Jin, Jiaye

AU - Wang, Guanjun

AU - Zhao, Lili

AU - Zhou, Mingfei

AU - Frenking, Gernot

PY - 2021/1/4

Y1 - 2021/1/4

N2 - Two structural isomers containing five second-row element atoms with 24 valence electrons were generated and identified by matrix-isolation IR spectroscopy and quantum chemical calculations. The OCBNO complex, which is produced by the reaction of boron atoms with mixtures of carbon monoxide and nitric oxide in solid neon, rearranges to the more stable OBNCO isomer on UV excitation. Bonding analysis indicates that the OCBNO complex is best described by the bonding interactions between a triplet-state boron cation with an electron configuration of (2s)0(2pσ)0(2pπ)2 and the CO/NO− ligands in the triplet state forming two degenerate electron-sharing π bonds and two ligand-to-boron dative σ bonds.

AB - Two structural isomers containing five second-row element atoms with 24 valence electrons were generated and identified by matrix-isolation IR spectroscopy and quantum chemical calculations. The OCBNO complex, which is produced by the reaction of boron atoms with mixtures of carbon monoxide and nitric oxide in solid neon, rearranges to the more stable OBNCO isomer on UV excitation. Bonding analysis indicates that the OCBNO complex is best described by the bonding interactions between a triplet-state boron cation with an electron configuration of (2s)0(2pσ)0(2pπ)2 and the CO/NO− ligands in the triplet state forming two degenerate electron-sharing π bonds and two ligand-to-boron dative σ bonds.

KW - IR spectroscopy

KW - ab initio calculations

KW - bonding analysis

KW - boron

KW - matrix isolation

UR - http://www.scopus.com/inward/record.url?scp=85097205093&partnerID=8YFLogxK

U2 - 10.1002/chem.202003886

DO - 10.1002/chem.202003886

M3 - 文章

C2 - 33104262

AN - SCOPUS:85097205093

SN - 0947-6539

VL - 27

SP - 412

EP - 418

JO - Chemistry - A European Journal

JF - Chemistry - A European Journal

IS - 1

ER -

Generation and Identification of the Linear OCBNO and OBNCO Molecules with 24 Valence Electrons

Abstract

Keywords

Access to Document

Other files and links

Fingerprint

Cite this