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首页> 外文期刊>The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory >Vibrational Spectroscopy of Cr+(NH3)(n) (n=1-6) Reveals Coordination and Hydrogen-Bonding Motifs
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Vibrational Spectroscopy of Cr+(NH3)(n) (n=1-6) Reveals Coordination and Hydrogen-Bonding Motifs

机译：Cr +（NH3）（n）（n = 1-6）的振动光谱显示出配位和氢键基序

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摘要

Vibrational spectra are obtained for Cr+(NH3)(1-6) in the N-H stretching region (2950-3600 cm(-1)) using photofragment spectroscopy and complemented by calculations at the M11L/6-311++G(3df,3pd) level of theory. Because of the high bond dissociation energies of Cr+(NH3) and Cr+(NH3)(2), their spectra are obtained via N-2 tagging; the spectrum of Cr+(NH3) is also obtained by vibrationally mediated photodissociation. The spectra all show intense peaks near 3380 cm(-1) due to the antisymmetric N-H stretch. Peaks due to the symmetric N-H stretch (3300 cm(-1)) are intense for n = 1-2, weak for n = 3, and not observed for n > 3. The spectrum of Cr+(NH3) and those of Cr+(NH3)(N-2)(2) and Cr+(NH3)(2)(N-2) show two peaks near 3200 and 3225 cm(-1) due to bend overtones. The spectra indicate that the coordination number of Cr+(NH3) is 4. In the spectra of Cr+(NH3)(5-6) intense, broad peaks appear in the 3080-3280 cm(-1) region. Peaks at 3080-3180 cm(-1) are due to one first-shell NH3 donating to a second-shell NH3; peaks at 3180-3280 cm(-1) are produced by two first-shell NH3 donating to a second-shell NH3. The calculations indicate that the double-donor complexes are energetically favored, while single-donor complexes are entropically favored.
机译：使用光射频光谱法在NH拉伸区域（2950-3600cm（-1））中获得振动光谱（2950-3600cm（-1）），并通过M11L / 6-311 ++ G的计算（3DF，3PD）互补）理论水平。由于Cr +（NH 3）和Cr +（NH 3）（2）的高粘合解离能，通过N-2标签获得它们的光谱; Cr +（NH3）的光谱也通过振动介导的光致溶解而获得。由于反对二维N-H伸展，光谱全部显示出近3380厘米（-1）附近的强烈峰。由于对称NH拉伸引起的峰（3300cm（-1））对于n = 1-2强烈，对于n = 3，弱，未观察到n> 3. Cr +（NH3）的光谱和Cr +（ NH 3）（N-2）（2）和Cr +（NH 3）（2）（N-2）显示由于弯曲溢出而接近3200和3225cm（-1）附近的峰。光谱表明Cr +（NH3）的配位数量为4.在Cr +（NH3）（5-6）的光谱中，宽峰出现在3080-3280cm（-1）区域。 3080-3180 cm（-1）的峰是由于捐赠给第二壳NH3的一个第一壳NH3; 3180-3280cm（-1）的峰由两个第一壳NH3捐赠给第二壳NH3制备。计算表明，双供体复合物有利地青睐，而单个供体复合物熵偏好。

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