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Generation and Identification of the Linear OCBNO and OBNCO Molecules with 24 Valence Electrons |
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| Authors: | Guohai Deng Dr. Sudip Pan Dr. Jiaye Jin Prof. Dr. Guanjun Wang Prof. Lili Zhao Prof. Dr. Mingfei Zhou Prof. Gernot Frenking |
| Affiliation: | 1. Collaborative Innovation Center of Chemistry for Energy Materials, Department of Chemistry, Shanghai Key Laboratory of, Molecular Catalysts and Innovative Materials, Fudan University, Shanghai, 200438 P.R. China These authors contributed equally to this work.;2. Institute of Advanced Synthesis, School of Chemistry and Molecular Engineering, Nanjing Tech University, Nanjing, 211816 P.R. China Fachbereich Chemie, Philipps-Universität Marburg, Hans-Meerwein-Strasse 4, 35043 Marburg, Germany These authors contributed equally to this work.;3. Collaborative Innovation Center of Chemistry for Energy Materials, Department of Chemistry, Shanghai Key Laboratory of, Molecular Catalysts and Innovative Materials, Fudan University, Shanghai, 200438 P.R. China;4. Institute of Advanced Synthesis, School of Chemistry and Molecular Engineering, Nanjing Tech University, Nanjing, 211816 P.R. China |
| 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: | ab initio calculations bonding analysis boron IR spectroscopy matrix isolation |