Synthesis and characterization of terminal [Re(XCO)(CO)_2(triphos)] (X=N, P): Isocyanate versus phosphaethynolate complexes

Alidori S.; Heift D.; Santiso-Quinones G.; Benk? Z.; Grützmacher H.; Caporali M.; Gonsalvi L.; Rossin A.; Peruzzini M.

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Synthesis and characterization of terminal [Re(XCO)(CO)_2(triphos)] (X=N, P): Isocyanate versus phosphaethynolate complexes

机译：末端[Re（XCO）（CO）_2（triphos）]的合成与表征（X = N，P）：异氰酸酯与磷胸苷酸酯络合物

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The terminal rhenium(I) phosphaethynolate complex [Re(PCO)(CO)_2(triphos)] has been prepared in a salt metathesis reaction from Na(OCP) and [Re(OTf)(CO)_2(triphos)]. The analogous isocyanato complex [Re(NCO)(CO)_2(triphos)] has been likewise prepared for comparison. The structure of both complexes was elucidated by X-ray diffraction studies. While the isocyanato complex is linear, the phosphaethynolate complex is strongly bent around the pnictogen center. Computations including natural bond orbital (NBO) theory, natural resonance theory (NRT), and natural population analysis (NPA) indicate that the isocyanato complex can be viewed as a classic Werner-type complex, that is, with an electrostatic interaction between the Re~I and the NCO group. The phosphaethynolate complex [Re(P=C=O)(CO)_2(triphos)] is best described as a metallaphosphaketene with a Re~I-phosphorus bond of highly covalent character. The first phosphaethynolate complex [Re(PCO)(CO)_2(triphos)] and the analogous isocyanate complex have been synthesized and characterized. While the isocyanato complex is linear, the phosphaethynolate complex is strongly bent around the pnictogen center (see scheme).

机译：已在Na（OCP）和[Re（OTf）（CO）_2（triphos）]的盐复分解反应中制备了磷酸thy胸苷terminal（I）末端配合物[Re（PCO）（CO）_2（triphos）]。同样已经制备了类似的异氰酸根合络合物[Re（NCO）（CO）_2（triphos）]用于比较。通过X射线衍射研究阐明了两种配合物的结构。虽然异氰酸根合络合物是线性的，但磷胸苷酸酯络合物在光气原中心周围强烈弯曲。包括自然键轨道（NBO）理论，自然共振理论（NRT）和自然种群分析（NPA）在内的计算表明，异氰酸根合络合物可以被视为经典的Werner型络合物，即Re与〜我和NCO小组。磷胸苷酸酯络合物[Re（P = C = O）（CO）_2（triphos）]最好被描述为具有高共价特征的Re〜I-磷键的金属磷酰基金属烯。合成并表征了第一种磷酸胸腺嘧啶络合物[Re（PCO）（CO）_2（triphos）]和类似的异氰酸酯络合物。尽管异氰酸根合络合物是线性的，但磷胸苷酸酯络合物在光气原中心周围强烈弯曲（参见方案）。

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《Chemistry: A European journal》 |2012年第46期|共7页
作者
Alidori S.; Heift D.; Santiso-Quinones G.; Benk? Z.; Grützmacher H.; Caporali M.; Gonsalvi L.; Rossin A.; Peruzzini M.;
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density functional calculations; isocyanato complexes; phosphaketenes; rhenium; X-ray diffraction;

机译：密度泛函计算;异氰酸根合配合物;磷烯;X射线衍射;

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1. Synthesis and characterization of terminal [Re(XCO)(CO)_2(triphos)] (X=N, P): Isocyanate versus phosphaethynolate complexes [J] . Alidori S., Heift D., Santiso-Quinones G., Chemistry: A European journal . 2012,第46期

机译：末端[Re（XCO）（CO）_2（triphos）]的合成与表征（X = N，P）：异氰酸酯与磷胸苷酸酯络合物
2. Synthesis and Characterization of a Triphos Ligand Derivative and the Corresponding Pd-II Complexes [J] . Miller Deanna L., Boro Brian J., Grubel Katarzyna, European journal of inorganic chemistry . 2015,第35期

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5. Design, synthesis and characterization of conjugated polymers for the detection of nitroaromatic explosives and isocyanates. [D] . Wang, Zhaohui. 2009

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Synthesis and characterization of terminal [Re(XCO)(CO)_2(triphos)] (X=N, P): Isocyanate versus phosphaethynolate complexes

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