Mechanistic aspects of acetone addition to metalloaromatic complexes of iridium: a DFT investigation.
نویسندگان
چکیده
DFT calculations were used to reveal the unexpected reactivity and mechanism of the addition of acetone to metallabenzene, metallapyrylium and metallathiabenzene complexes of iridium.
منابع مشابه
Cycloaddition reactions of metalloaromatic complexes of iridium and rhodium: a mechanistic DFT investigation.
The mechanistic details of 1,2- and 1,4-cycloaddition reactions of acetone, CO(2), and CS(2) to isostructural iridiabenzene, iridiapyrylium, and iridiathiabenzene complexes, as well as their rhodium analogues, were elucidated by density functional theory (DFT) at the PCM/mPW1K/SDB-cc-pVDZ//mPW1K/SDD level of theory. The calculated reaction profiles concur with reported experimental observations...
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ورودعنوان ژورنال:
- Chemical communications
دوره 1 شماره
صفحات -
تاریخ انتشار 2003