Reactions of cerium atoms and dicerium molecules with CO: Formation of cerium carbonyls and photoconversion to CO-activated insertion molecules

Zhou MF; Jin X; Li J

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Reactions of cerium atoms and dicerium molecules with CO: Formation of cerium carbonyls and photoconversion to CO-activated insertion molecules

机译：铈原子和二铈分子与CO的反应：铈羰基的形成和光转化为CO活化的插入分子

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Reactions of cerium with carbon monoxide molecules in solid argon have been studied using matrix isolation infrared absorption spectroscopy. The cerium carbonyls CeCO and Ce2CO are produced spontaneously on annealing and they are photochemically rearranged to the CCeO and c-Ce-2( mu-C)( mu-O) isomers, where Ce and Ce-2 are inserted into the CO triple bond. Theoretical calculations indicate that CeCO is an end-on-bonded carbonyl with a quintet ground state, whereas Ce2CO is a rare dinuclear lanthanide carbonyl complex with CO serving as an asymmetrically bridged, side-on ligand. The CCeO molecule was theoretically characterized to have a linear structure with a singlet ground state. Evidence is also presented for the CeCO- anion and other cerium carbonyls with higher coordination numbers.

机译：使用基质分离红外吸收光谱法研究了铈与固体氩气中一氧化碳分子的反应。羰基铈CeCO和Ce2CO在退火时自发产生，并且光化学重排为CCeO和c-Ce-2（mu-C）（mu-O）异构体，其中Ce和Ce-2插入到CO三键中。理论计算表明，CeCO是具有五重基态的端键合羰基，而Ce2CO是一种稀有的双核镧系羰基配合物，其中CO用作不对称桥联的侧配体。从理论上讲，CCeO分子具有单线基态的线性结构。也提供了具有较高配位数的CeCO-阴离子和其他羰基铈的证据。

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《The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory》 |2006年第34期|共6页
作者
Zhou MF; Jin X; Li J;
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正文语种 eng
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DENSITY-FUNCTIONAL-THEORY; MATRIX-ISOLATION; SOLID ARGON; BASIS-SETS; INFRARED-SPECTRA; METAL ATOMS; MONOXIDE; COMPLEX; URANIUM; PSEUDOPOTENTIALS;

机译：密度泛函理论;基体隔离;固体氩;基组;红外光谱;金属原子;一氧化氮;络合物;铀;拟态;

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1. Reactions of cerium atoms and dicerium molecules with CO: Formation of cerium carbonyls and photoconversion to CO-activated insertion molecules [J] . Zhou MF, Jin X, Li J The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory . 2006,第34期

机译：铈原子和二铈分子与CO的反应：铈羰基的形成和光转化为CO活化的插入分子
2. Reactions of photogenerated fluorine atoms with molecules trapped in solid argon 3.~* Formation of stabilized .NH_2 radicals and .NH_2-HF radical-molecule complexes in the reactions of fluorine atoms with NH_3 molecules [J] . E.Ya.Misochko, I.U.Goldeshleger, A.V.Akimov Russian Chemical Bulletin . 2000,第5期

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Reactions of cerium atoms and dicerium molecules with CO: Formation of cerium carbonyls and photoconversion to CO-activated insertion molecules

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