Benchmarking State-of-the-Art ab initio Thermochemical Predictions with Accurate Pulsed-Field Ionization Photoion—Photoelectron Measurements

ChemInform ◽  
2007 ◽  
Vol 38 (14) ◽  
Author(s):  
Kai-Chung Lau ◽  
Cheuk-Yiu Ng
Keyword(s):  
Ab Initio ◽  
State Of The Art ◽  
Field Ionization ◽  
Pulsed Field ◽  
Pulsed Field Ionization

Pulsed-field ionization electron spectroscopy and molecular structures of copper-(pyridine)n (n = 1, 2) complexes

2007 ◽  
Vol 85 (10) ◽  
pp. 714-723 ◽  
Author(s):  
Xu Wang ◽  
Bradford R Sohnlein ◽  
Shenggang Li ◽  
Jason F Fuller ◽  
Dong-Sheng Yang
Keyword(s):  
Ab Initio ◽  
Photoelectron Spectroscopy ◽  
Spectroscopic Studies ◽  
Molecular Structures ◽  
Field Ionization ◽  
Ligand Complex ◽  
Pulsed Field ◽  
Flight Mass Spectrometry ◽  
Pulsed Field Ionization ◽  
Cu Complexes

Cu-(pyridine)n (n = 1, 2) complexes are prepared in a pulsed laser ablation cluster source and identified using laser photoionization time-of-flight mass spectrometry. High-resolution electron spectra of these complexes are obtained using pulsed-field ionization zero electron kinetic energy (ZEKE) photoelectron spectroscopy. Metal-pyridine and pyridine-based vibrational modes are identified by comparing the ZEKE spectra with previous spectroscopic studies of isolated pyridine, pyridine adsorbed on metal surfaces, and other Cu complexes. Ground electronic states and molecular structures are determined by comparing the ZEKE spectra with ab initio and multidimensional Franck-Condon factor calculations. Metal-pyridine bond energies of the neutral complexes are derived from the measured ionization energies and thermochemical relations. The mono-ligand complex has C2v symmetry in both the neutral and ionized forms, whereas the di-ligand complex has an eclipsed pyridine configuration with D2h and C2 symmetries for the ion and neutral species, respectively. Although both the mono- and di-pyridine Cu complexes are formed by Cu binding to nitrogen atoms, important binding differences are found between these two complexes.Key words: pulsed-field ionization, ZEKE, photoelectron, ab initio, copper-pyridine complexes.[Traduit par la Rédaction]

Pulsed-field ionization electron spectroscopy and conformation of copper-diammonia

2005 ◽  
Vol 122 (21) ◽  
pp. 214316 ◽  
Author(s):  
Shenggang Li ◽  
Bradford R. Sohnlein ◽  
Dong-Sheng Yang ◽  
Jun Miyawaki ◽  
Ko-Ichi Sugawara
Keyword(s):  
Electron Spectroscopy ◽  
Field Ionization ◽  
Pulsed Field ◽  
Ionization Electron ◽  
Pulsed Field Ionization
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