溶剂对分子和离子光谱的影响IX:五氨基吡啶钌(II)中伴随金属到配体电荷转移吸收的偶极矩变化

IF 2.781

The Journal of Physical Chemistry Pub Date : 1996-12-12 DOI:10.1021/jp961860y

J. Zeng, N. S. Hush, J. R. Reimers

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引用次数: 19

摘要

我们之前已经模拟了溶剂对Ru2+(NH3)5?吡嗪,Ru2 + (NH3) 5 ?吡嗪吗?H+和Ru2+(NH3)5?并预测Ru2+(NH3)5?激发时偶极矩的变化Δμ吡嗪和Ru2+(NH3)5?吡嗪?H+最近对Ru2+(NH3)5?吡啶的电吸收光谱，我们回顾了我们以前的模拟结果，并评估Δμ。在观测值和先验计算值之间发现的一致并不像在其他复合体中发现的那样接近，但是，考虑到理论和实验所涉及的困难，这是非常令人鼓舞的。

本文章由计算机程序翻译，如有差异，请以英文原文为准。

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Solvent Effects on Molecular and Ionic Spectra IX: The Change in Dipole Moment Accompanying Metal to Ligand Charge Transfer Absorption in Pentaaminopyridylruthenium(II)

We have previously modeled solvent effects on the metal to ligand charge transfer (MLCT) spectra of Ru²⁺(NH₃)₅?pyrazine, Ru²⁺(NH₃)₅?pyrazine?H⁺, and Ru²⁺(NH₃)₅?pyridine and predicted the change Δμ in dipole moment on excitation of Ru²⁺(NH₃)₅?pyrazine and Ru²⁺(NH₃)₅?pyrazine?H⁺. Prompted by a recent observation of Δμ for Ru²⁺(NH₃)₅?pyridine by electroabsorption spectroscopy, we review the results of our previous simulations and evaluate Δμ. The agreement found between the observed and a priori calculated values is not as close as found for the other complexes but, given the difficulties involved in both the theory and experiment, is very encouraging.

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The Journal of Physical Chemistry

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