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New strategy for synthesising conjugated hexatrienylferrocenes via cross-dimerisation
New Journal of Chemistry ( IF 2.7 ) Pub Date : 2020-12-29 , DOI: 10.1039/d0nj05413e Asami Sawasaki 1, 2, 3 , Nobuyuki Komine 1, 2, 3 , Susumu Kawauchi 3, 4, 5 , Masafumi Hirano 1, 2, 3
New Journal of Chemistry ( IF 2.7 ) Pub Date : 2020-12-29 , DOI: 10.1039/d0nj05413e Asami Sawasaki 1, 2, 3 , Nobuyuki Komine 1, 2, 3 , Susumu Kawauchi 3, 4, 5 , Masafumi Hirano 1, 2, 3
Affiliation
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The first broadly applied strategy for the cross-dimerisation of an internal alkynylferrocene (1) with conjugated dienes (2) is revealed. The Ru(0)-catalysed cross-dimerisation of 1-propynylferrocene, FcC![[triple bond, length as m-dash]](https://www.rsc.org/images/entities/char_e002.gif)
CMe (1a), with (E)-butadien-1-ylboronic acid pinacolato ester, CH2![[double bond, length as m-dash]](https://www.rsc.org/images/entities/char_e001.gif)
CH–CHCHB(pin) (2g), yields a conjugated triene, (1E,3E,5E)-FcCHCMe–CHCH–CHCHB(pin) (3ag), in a 92% yield. Subsequently, the Pd(II)-catalysed cross-couplings of 3ag with a series of aryl iodides yields corresponding conjugated polyenes, such as (1E,3E,5E)-FcCHCMe–CHCH–CHCHAr. The photo-electronic properties of the ferrocenyl conjugated polyenes are evaluated and their electronic properties are also evaluated by time-dependent density-functional theory calculations.
中文翻译：
通过交叉二聚反应合成共轭六三烯基二茂铁的新策略
揭示了内部炔基二茂铁（1）与共轭二烯（2）交叉二聚的第一个广泛应用的策略。Ru（0）催化的1-丙炔基二茂铁FcCCMe（1a）与（E）-丁二烯-1-基硼酸频哪醇酸酯CH 2 CH–CH CHB（pin）（2g）的交叉二聚共轭三烯（1 E，3 E，5 E）-FcCH CMe–CH CH–CH CHB（pin）（3ag），产率为92％。接着，加入Pd（II） -催化的交叉偶联3ag为起点与一系列的芳基碘化物产生相应的共轭多烯，例如（1 E，3 E，5 E）-FcCH CMe–CH CH–CH CHAr。评估了二茂铁基共轭多烯的光电性能，并通过随时间变化的密度泛函理论计算来评估其电子性能。
更新日期：2021-01-11
CMe (1a), with (E)-butadien-1-ylboronic acid pinacolato ester, CH2CH–CHCHB(pin) (2g), yields a conjugated triene, (1E,3E,5E)-FcCHCMe–CHCH–CHCHB(pin) (3ag), in a 92% yield. Subsequently, the Pd(II)-catalysed cross-couplings of 3ag with a series of aryl iodides yields corresponding conjugated polyenes, such as (1E,3E,5E)-FcCHCMe–CHCH–CHCHAr. The photo-electronic properties of the ferrocenyl conjugated polyenes are evaluated and their electronic properties are also evaluated by time-dependent density-functional theory calculations.
中文翻译：
通过交叉二聚反应合成共轭六三烯基二茂铁的新策略
揭示了内部炔基二茂铁（1）与共轭二烯（2）交叉二聚的第一个广泛应用的策略。Ru（0）催化的1-丙炔基二茂铁FcC
CMe（1a）与（E）-丁二烯-1-基硼酸频哪醇酸酯CH 2 CH–CH CHB（pin）（2g）的交叉二聚共轭三烯（1 E，3 E，5 E）-FcCH CMe–CH CH–CH CHB（pin）（3ag），产率为92％。接着，加入Pd（II） -催化的交叉偶联3ag为起点与一系列的芳基碘化物产生相应的共轭多烯，例如（1 E，3 E，5 E）-FcCH CMe–CH CH–CH CHAr。评估了二茂铁基共轭多烯的光电性能，并通过随时间变化的密度泛函理论计算来评估其电子性能。
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