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首页> 外文期刊>Chemistry: A European journal >Observation of Main-Group Tricarbonyls [B(CO)(3)] and [C(CO)(3)](+) Featuring a Tilted One-Electron Donor Carbonyl Ligand
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Observation of Main-Group Tricarbonyls [B(CO)(3)] and [C(CO)(3)](+) Featuring a Tilted One-Electron Donor Carbonyl Ligand

机译：具有倾斜的单电子给体羰基配体的三羰基主族[B（CO）（3）]和[C（CO）（3）]（+）的观察

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摘要

A combined experimental and theoretical study on the main-group tricarbonyls [B(CO)(3)] in solid noble-gas matrices and [C(CO)(3)](+) in the gas phase is presented. The molecules are identified by comparing the experimental and theoretical IR spectra and the vibrational shifts of nuclear isotopes. Quantum chemical ab initio studies suggest that the two isoelectronic species possess a tilted (1)((1)-CO)-bonded carbonyl ligand, which serves as an unprecedented one-electron donor ligand. Thus, the central atoms in both complexes still retain an 8-electron configuration. A thorough analysis of the bonding situation gives quantitative information about the donor and acceptor properties of the different carbonyl ligands. The linearly bonded CO ligands are classical two-electron donors that display classical sigma-donation and -back-donation following the Dewar-Chatt-Duncanson model. The tilted CO ligand is a formal one-electron donor that is bonded by sigma-donation and -back-donation that involves the singly occupied orbital of the radical fragments [B(CO)(2)] and [C(CO)(2)](+).
机译：结合实验和理论研究了固态稀有气体基质中的主要三羰基[B（CO）（3）]和气相中的[C（CO）（3）]（+）。通过比较实验和理论红外光谱以及核同位素的振动位移来识别分子。量子化学从头算研究表明，这两个等电子物种具有倾斜的（1）（（1）-CO）键合羰基配体，该羰基配体用作前所未有的单电子供体配体。因此，两个络合物中的中心原子仍保持8电子构型。对键合情况的透彻分析给出了有关不同羰基配体的供体和受体性质的定量信息。线性键合的CO配体是经典的双电子供体，遵循Dewar-Chatt-Duncanson模型显示出经典的sigma-donation和-back-donation。倾斜的CO配体是一种正式的单电子供体，通过供体和背向供体键合，涉及自由基片段[B（CO）（2）]和[C（CO）（2）的单个占据轨道）]（+）。

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