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CO‐Induced Dinitrogen Fixation and Cleavage Mediated by Boron
- Source :
- Chemistry (Weinheim an Der Bergstrasse, Germany)
- Publication Year :
- 2020
- Publisher :
- Wiley, 2020.
-
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 (η 2‐N2)BCO isomer with a more activated side‐on bonded dinitrogen ligand upon visible light excitation. (η 2‐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.<br />CO‐induced dinitrogen fixation and cleavage mediated by boron atoms is reported. The experimental and theoretical results show that the N≡N activation processes proceed with the initial formation of an end‐on bonded NNBCO complex, which rearranges to the NBNCO and B(NCO)2 isocyanate complexes via a side‐on bonded (η2‐N2)BCO intermediate. 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.
- Subjects :
- chemistry.chemical_element
Infrared spectroscopy
010402 general chemistry
Photochemistry
01 natural sciences
Catalysis
bonding analysis
chemistry.chemical_compound
Neon
Molecule
Boron
Full Paper
010405 organic chemistry
Ligand
Organic Chemistry
Matrix isolation
matrix isolation
N2 fixation and activation
General Chemistry
Full Papers
N2 Fixation
Nitrogen
0104 chemical sciences
chemistry
IR spectroscopy
boron
Carbon monoxide
Subjects
Details
- ISSN :
- 15213765 and 09476539
- Volume :
- 27
- Database :
- OpenAIRE
- Journal :
- Chemistry – A European Journal
- Accession number :
- edsair.doi.dedup.....8f51876d41f2974c68f35b7d0e0fbbdf