期刊
CHEMPHYSCHEM
卷 22, 期 1, 页码 69-75出版社
WILEY-V C H VERLAG GMBH
DOI: 10.1002/cphc.202000852
关键词
photoelectron spectroscopy; ab initio calculations; noncovalent interactions; halides; mass spectrometry
资金
- Australian Research Council [LE110100093]
- School of Molecular Sciences
- Faculty of Science
- Australian Government Research Training Program (RTP) scholarship
- UWA Dean's Excellence in Science PhD Scholarship - Danish National Research Foundation [DNRF93]
- Center for Materials Crystallography at Aarhus University in Denmark
- Danish National Research Foundation [DNRF93]
- Australian Research Council [LE110100093] Funding Source: Australian Research Council
A combined experimental and theoretical approach was used to study X-...CH2O (X=F, Cl, Br, I) complexes in the gas phase, with electron binding energies determined for Cl-...CH2O, Br-...CH2O, and I-...CH2O species. High-level CCSD(T) calculations revealed C-2v minimum configurations for the anion complexes, while a C-s hydrogen-bonded complex was found to be the global minimum for F-...CH2O. The study also extended to neutral X...CH2O complexes, with potential implications for atmospheric CH2O chemistry.
A combined experimental and theoretical approach has been used to investigate X-...CH2O (X=F, Cl, Br, I) complexes in the gas phase. Photoelectron spectroscopy, in tandem with time-of-flight mass spectrometry, has been used to determine electron binding energies for the Cl-...CH2O, Br-...CH2O, and I-...CH2O species. Additionally, high-level CCSD(T) calculations found a C-2v minimum for these three anion complexes, with predicted electron detachment energies in excellent agreement with the experimental photoelectron spectra. F-...CH2O was also studied theoretically, with a C-s hydrogen-bonded complex found to be the global minimum. Calculations extended to neutral X...CH2O complexes, with the results of potential interest to atmospheric CH2O chemistry.
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