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B[双键，键长用m-破折号表示]P双键从空间位阻中解脱出来：磷硼烯FB-P[双键，键长用m-破折号表示]BF和三自由基B[双键，键长用m-破折号表示]PF的基质隔离红外光谱

B[double bond, length as m-dash]P double bonds relieved from steric encumbrance: matrix-isolation infrared spectroscopy of the phosphaborene FB-P[double bond, length as m-dash]BF and the triradical B[double bond, length as m-dash]PF.

作者信息

Wen Mei, Medel Robert, Zasimov Pavel V, Müller Carsten, Riedel Sebastian

机构信息

Freie Universität Berlin, Institut für Chemie und Biochemie - Anorganische Chemie Fabeckstraße 34/36 14195 Berlin Germany

出版信息

Chem Sci. 2024 Apr 30;15(21):8045-8051. doi: 10.1039/d4sc01913j. eCollection 2024 May 29.

DOI:10.1039/d4sc01913j
PMID:38817554
原文链接:https://pmc.ncbi.nlm.nih.gov/articles/PMC11134404/
Abstract

Free phosphaborenes have a labile boron-phosphorus double bond and therefore require extensive steric shielding by bulky substituents to prevent isomerisation and oligomerisation. In the present work, the small free phosphaborene FB-P[double bond, length as m-dash]BF was isolated by matrix-isolation techniques and was characterised by infrared spectroscopy in conjunction with quantum-chemical methods. In contrast to its sterically hindered relatives, this small phosphaborene exhibits an acute BPB angle of 83° at the CCSD(T) level. An alternative orbital structure for the B[double bond, length as m-dash]P double bond is found in the triradical B[double bond, length as m-dash]PF, the direct adduct of laser-ablated atomic B and PF. The single-bonded isomer FB-PF and the dimer FP-B[triple bond, length as m-dash]B-PF are also tentatively assigned.

摘要

游离磷硼烯具有不稳定的硼-磷双键，因此需要庞大的取代基提供广泛的空间屏蔽，以防止异构化和低聚反应。在本工作中，通过基质隔离技术分离出了小的游离磷硼烯FB-P═BF，并结合量子化学方法通过红外光谱对其进行了表征。与其空间位阻较大的同类物不同，这种小的磷硼烯在CCSD(T)水平下呈现出83°的尖锐BPB角。在三自由基B═PF（激光烧蚀的原子B与PF的直接加合物）中发现了B═P双键的另一种轨道结构。还初步确定了单键异构体FB-PF和二聚体FP-B≡B-PF。

https://cdn.ncbi.nlm.nih.gov/pmc/blobs/2451/11134404/6af8e545014f/d4sc01913j-s2.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/2451/11134404/6649ee423654/d4sc01913j-s1.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/2451/11134404/ed1e3e8c1164/d4sc01913j-f1.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/2451/11134404/4617e84a1f95/d4sc01913j-f2.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/2451/11134404/12cffbd7c4e4/d4sc01913j-f3.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/2451/11134404/232c1a57d9d6/d4sc01913j-f4.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/2451/11134404/41a541a2b513/d4sc01913j-f5.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/2451/11134404/6af8e545014f/d4sc01913j-s2.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/2451/11134404/6649ee423654/d4sc01913j-s1.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/2451/11134404/ed1e3e8c1164/d4sc01913j-f1.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/2451/11134404/4617e84a1f95/d4sc01913j-f2.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/2451/11134404/12cffbd7c4e4/d4sc01913j-f3.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/2451/11134404/232c1a57d9d6/d4sc01913j-f4.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/2451/11134404/41a541a2b513/d4sc01913j-f5.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/2451/11134404/6af8e545014f/d4sc01913j-s2.jpg

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