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Generation and Identification of the Linear OCBNO and OBNCO Molecules with 24 Valence Electrons
Author(s) -
Deng Guohai,
Pan Sudip,
Jin Jiaye,
Wang Guanjun,
Zhao Lili,
Zhou Mingfei,
Frenking Gernot
Publication year - 2021
Publication title -
chemistry – a european journal
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 1.687
H-Index - 242
eISSN - 1521-3765
pISSN - 0947-6539
DOI - 10.1002/chem.202003886
Subject(s) - chemistry , boron , molecule , matrix isolation , electron pair , valence (chemistry) , valence electron , neon , chemical bond , valence bond theory , crystallography , electron , photochemistry , computational chemistry , argon , molecular orbital , organic chemistry , physics , quantum mechanics
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.