کد مقاله | کد نشریه | سال انتشار | مقاله انگلیسی | نسخه تمام متن |
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1299192 | 1498777 | 2011 | 11 صفحه PDF | دانلود رایگان |
A theoretical exploration of the trans–cis photoisomerization of the 4-styrylpyridine (stpy) and 1,2-bis(4-pyridyl)ethylene (bpe) ligands L in [Re(CO)3(bpy)(L)]+ (bpy = 2,2′-bipyridine) complexes is performed on the basis of first-principles quantum chemical methods. The spin–orbit theoretical electronic absorption spectra are analysed and potential energy curves along a generalized coordinate combining several internal degrees of freedom involved in the isomerization process are determined and discussed. Our results are put in perspective with those obtained from recent picosecond/femtosecond time-resolved experiments. We provide a general mechanistic picture of the early steps of the process for this class of compounds. This contribution is the first theoretical “review” dedicated to the field of photoisomerizable Re(I) polypyridyl complexes.
Journal: Coordination Chemistry Reviews - Volume 255, Issues 21–22, November 2011, Pages 2693–2703