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首页> 外文期刊>The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory >Infrared Spectra and Density Functional Theory Calculations of Group 10 Transition Metal Sulfide Molecules and Complexes
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Infrared Spectra and Density Functional Theory Calculations of Group 10 Transition Metal Sulfide Molecules and Complexes

机译：第10族过渡金属硫化物分子和配合物的红外光谱和密度泛函理论计算

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摘要

Laser-ablated Ni, Pd, and Pt atoms were reacted with sulfur molecules emerging from a microwave discharge in argon during condensation at 7 K. Reaction products were identified from matrix infrared spectra, sulfur isotopic shifts, spectra of sulfur isotopic mixtures, and frequencies from density functional calculations. The strongest absorptions are observed at 597.9, 596.1, and 583.6 cm-1, respectively, for the group 10 metals. These absorptions show large sulfur-34 shifts and 32/34 isotopic frequency ratios (1.0282, 1.0285, 1.0298) that are appropriate for S-S stretching modes. Of most importance, mixed 32/34 isotopic 1/4/4/2/4/1 sextets identify this product with two equivalent S2 molecules containing equivalent atomic positions as the bisdisulfur complexes M(S2)2. Our DFT calculations find stable D2h structures with B1u ground states and intense b1u infrared active modes a few wavenumbers higher than the observed values. A minor Ni product at 505.8, 502.7 cm-1 shows the proper sulfur-34 shift for assignment to 58NiS, 60NiS. Another major product with Pt at 512.2 cm-1 reveals an asymmetric triplet absorption with mixed sulfur 32/34, which is appropriate for assignment to the SPtS disulfide molecule. A weak 491.7 cm-1 peak exhibits the sulfur-34 shift expected for PtS, and this assignment follows.
机译：激光烧蚀后的Ni，Pd和Pt原子与在7 K冷凝过程中氩气中微波放电产生的硫分子反应。反应产物从基质红外光谱，硫同位素位移，硫同位素混合物的光谱以及密度泛函计算。第10组金属的最强吸收分别在597.9、596.1和583.6 cm-1处观察到。这些吸收显示出大的硫34位移和32/34的同位素频率比（1.0282、1.0285、1.0298），适用于S-S拉伸模式。最重要的是，混合的32/34同位素1/4/4/2/4/1六重峰将这种产物鉴定为具有两个等同的S2分子，这些分子中具有等同的原子位置作为双二硫配合物M（S2）2。我们的DFT计算发现具有B1u基态和强b1u红外活动模式的稳定D2h结构，其波数比观测值高。少量的镍产物在505.8，502.7 cm-1处显示出适当的硫34位移，可分配给58NiS，60NiS。 Pt在512.2 cm-1处的另一种主要产物显示出混合硫32/34的不对称三重态吸收，这适合分配给SPtS二硫化物分子。弱的491.7 cm-1峰表现出PtS预期的硫34位移，并且遵循此分配。

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