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通过同步辐射光电离质谱对四溴簇Br₄的直接实验观测

Direct Experimental Observation of the Tetrabromine Cluster Br by Synchrotron Photoionization Mass Spectrometry.

作者信息

McClish Rory, Meloni Giovanni

机构信息

Department of Chemistry, University of San Francisco, San Francisco, CA 94117, USA.

Department of Biological and Chemical Sciences, New York Institute of Technology, Old Westbury, NY 11568, USA.

出版信息

ChemistryOpen. 2024 Jul;13(7):e202300266. doi: 10.1002/open.202300266. Epub 2024 Feb 2.

DOI:10.1002/open.202300266
PMID:38308191
原文链接:https://pmc.ncbi.nlm.nih.gov/articles/PMC11230937/
Abstract

We present a first spectroscopic characterization of the homoatomic polyhalogen tetrabromine, Br, in the gas phase. Photolysis of CHBr at 248 nm is used to generate atomic bromine radicals in a flow tube reactor. Resulting combination products are detected by photoionization mass spectrometry at the Advanced Light Source of the Lawrence Berkeley National Laboratory. Interpretation of the experimental mass spectra is informed by calculated adiabatic ionization energies carried out at the CCSD(T)/aug-cc-pVTZ//M06-2X/aug-cc-pVTZ and CCSD(T)/aug-cc-pVTZ//cam-B3LYP/6-311++g** levels of theory. Tunable VUV synchrotron radiation enables the collection of the mass-selected photoionization spectra by which Br is assigned using Franck-Condon simulations of a Br dimer with a stretched tetrahedral geometry.

摘要

我们展示了气相中同核多卤化物四溴（Br₄）的首次光谱表征。在流动管反应器中，利用248 nm的CHBr光解产生溴原子自由基。通过劳伦斯伯克利国家实验室先进光源处的光电离质谱法检测生成的复合产物。通过在CCSD(T)/aug-cc-pVTZ//M06-2X/aug-cc-pVTZ和CCSD(T)/aug-cc-pVTZ//cam-B3LYP/6-311++g**理论水平下计算的绝热电离能，对实验质谱进行了解释。可调谐真空紫外同步辐射使得能够收集质量选择光电离光谱，通过对具有拉伸四面体几何结构的Br₂二聚体进行弗兰克 - 康登模拟来确定Br₄。

https://cdn.ncbi.nlm.nih.gov/pmc/blobs/7428/11230937/f45e4683ec37/OPEN-13-e202300266-g006.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/7428/11230937/e8cf1cfffcba/OPEN-13-e202300266-g008.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/7428/11230937/b21d49b02ddb/OPEN-13-e202300266-g004.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/7428/11230937/66d0a4acd2b8/OPEN-13-e202300266-g003.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/7428/11230937/09d33d3002ac/OPEN-13-e202300266-g001.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/7428/11230937/8cda52be1735/OPEN-13-e202300266-g007.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/7428/11230937/2e4208231b7b/OPEN-13-e202300266-g005.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/7428/11230937/f45e4683ec37/OPEN-13-e202300266-g006.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/7428/11230937/e8cf1cfffcba/OPEN-13-e202300266-g008.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/7428/11230937/b21d49b02ddb/OPEN-13-e202300266-g004.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/7428/11230937/66d0a4acd2b8/OPEN-13-e202300266-g003.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/7428/11230937/09d33d3002ac/OPEN-13-e202300266-g001.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/7428/11230937/8cda52be1735/OPEN-13-e202300266-g007.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/7428/11230937/2e4208231b7b/OPEN-13-e202300266-g005.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/7428/11230937/f45e4683ec37/OPEN-13-e202300266-g006.jpg

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