CO-Induced Dinitrogen Fixation and Cleavage Mediated by Boron

Guohai Deng; Sudip Pan; Xuelin Dong; Guanjun Wang; Lili Zhao; Mingfei Zhou; Gernot Frenking

doi:10.1002/chem.202004357

CO-Induced Dinitrogen Fixation and Cleavage Mediated by Boron

Guohai Deng, Sudip Pan, Xuelin Dong, Guanjun Wang, Lili Zhao, Mingfei Zhou, Gernot Frenking

School of Chemistry and Moleculai Engineering

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

25 Scopus citations

Abstract

The boron atoms react with carbon monoxide and dinitrogen forming the end-on bonded NNBCO complex in solid neon or in nitrogen matrices. The NNBCO complex rearranges to the (η²-N₂)BCO isomer with a more activated side-on bonded dinitrogen ligand upon visible light excitation. (η²-N₂)BCO and its weakly CO-coordinated complexes further isomerize to the NBNCO and B(NCO)₂ molecules with N−N bond being completely cleaved under UV light irradiation. The geometries, energies and vibrational spectra of the molecules are calculated with quantum chemical methods and the electronic structures are analyzed with charge- and energy-partitioning methods.

Original language	English
Pages (from-to)	2131-2137
Number of pages	7
Journal	Chemistry - A European Journal
Volume	27
Issue number	6
DOIs	https://doi.org/10.1002/chem.202004357
State	Published - 26 Jan 2021

Keywords

IR spectroscopy
N fixation and activation
bonding analysis
boron
matrix isolation

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10.1002/chem.202004357

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title = "CO-Induced Dinitrogen Fixation and Cleavage Mediated by Boron",

abstract = "The boron atoms react with carbon monoxide and dinitrogen forming the end-on bonded NNBCO complex in solid neon or in nitrogen matrices. The NNBCO complex rearranges to the (η2-N2)BCO isomer with a more activated side-on bonded dinitrogen ligand upon visible light excitation. (η2-N2)BCO and its weakly CO-coordinated complexes further isomerize to the NBNCO and B(NCO)2 molecules with N−N bond being completely cleaved under UV light irradiation. The geometries, energies and vibrational spectra of the molecules are calculated with quantum chemical methods and the electronic structures are analyzed with charge- and energy-partitioning methods.",

keywords = "IR spectroscopy, N fixation and activation, bonding analysis, boron, matrix isolation",

author = "Guohai Deng and Sudip Pan and Xuelin Dong 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",

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doi = "10.1002/chem.202004357",

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T1 - CO-Induced Dinitrogen Fixation and Cleavage Mediated by Boron

AU - Deng, Guohai

AU - Pan, Sudip

AU - Dong, Xuelin

AU - Wang, Guanjun

AU - Zhao, Lili

AU - Zhou, Mingfei

AU - Frenking, Gernot

PY - 2021/1/26

Y1 - 2021/1/26

N2 - The boron atoms react with carbon monoxide and dinitrogen forming the end-on bonded NNBCO complex in solid neon or in nitrogen matrices. The NNBCO complex rearranges to the (η2-N2)BCO isomer with a more activated side-on bonded dinitrogen ligand upon visible light excitation. (η2-N2)BCO and its weakly CO-coordinated complexes further isomerize to the NBNCO and B(NCO)2 molecules with N−N bond being completely cleaved under UV light irradiation. The geometries, energies and vibrational spectra of the molecules are calculated with quantum chemical methods and the electronic structures are analyzed with charge- and energy-partitioning methods.

AB - The boron atoms react with carbon monoxide and dinitrogen forming the end-on bonded NNBCO complex in solid neon or in nitrogen matrices. The NNBCO complex rearranges to the (η2-N2)BCO isomer with a more activated side-on bonded dinitrogen ligand upon visible light excitation. (η2-N2)BCO and its weakly CO-coordinated complexes further isomerize to the NBNCO and B(NCO)2 molecules with N−N bond being completely cleaved under UV light irradiation. The geometries, energies and vibrational spectra of the molecules are calculated with quantum chemical methods and the electronic structures are analyzed with charge- and energy-partitioning methods.

KW - IR spectroscopy

KW - N fixation and activation

KW - bonding analysis

KW - boron

KW - matrix isolation

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U2 - 10.1002/chem.202004357

DO - 10.1002/chem.202004357

M3 - 文章

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AN - SCOPUS:85097846038

SN - 0947-6539

VL - 27

SP - 2131

EP - 2137

JO - Chemistry - A European Journal

JF - Chemistry - A European Journal

IS - 6

ER -

CO-Induced Dinitrogen Fixation and Cleavage Mediated by Boron

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