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The N-Bromo-Hammick Intermediate

delete2025-09-26
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V
Virinder Bhagat
J
J. Philipp Wagner *
DOI:10.1002/chem.202502434delete
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摘要

摘要

En 中文
我们报道了溴代吡啶-2-基烯(bromopyridin-2-ylidene),即N-溴-Hammick中间体,在4.4 K的固态氖中分离后的表征。计算(B2PLYP、NEVPT2)、红外(IR)和紫外-可见(UV/vis)光谱表明,该中间体是一种具有空σ*-型前线轨道的单线态卡宾。这种不寻常的电子结构(σ²σ*⁰)使卡宾能够通过平面过渡态异构化为更稳定的吡啶互变异构体,避免了其他单线态卡宾中出现的非平面偏离。该化合物与分子氢的反应在实验低温下面临一个较小但禁止性的能垒(8.4 kcal mol⁻¹)。
Keyword:
computational chemistry
hydrogen activation
matrix isolation
N-heterocyclic carbenes
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期刊

C
Chemistry - A European Journal
IF:
3.7
论文数:
1.1K
被引数:
20

机构

E
Eberhard Karls Universität Tübingen
学者数:
86
论文数: 37
被引数: 0
引用论文

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