The Ionizations of C60 in the Gas Phase and in Thin Solid Films.

1990 ◽  
Vol 206 ◽  
Author(s):  
Dennis L. Lichtenberger ◽  
Mark E. Jatcko ◽  
Kenneth W. Nebesny ◽  
Charles D. Ray ◽  
Donald R. Huffman ◽  
...  
Keyword(s):  
Thin Film ◽  
Gas Phase ◽  
Photoelectron Spectrum ◽  
Theoretical Calculations ◽  
Photoelectron Spectra ◽  
Electronic Interactions ◽  
Phase Measurements ◽  
Solid Films ◽  
Vertical Ionization Energy ◽  
Molecular Electronic Structure

ABSTRACTThe high-resolution He I photoelectron spectrum of C60 in the gas phase is reported and compared with the photoelectron spectrum of C60as a thin film prepared by vapor deposition (one to three monolayers) on gold. The spectra show low valence ionization bands that are very sharp and well-separated for a molecule of this size, consistent with the highly symmetric truncated icosahedral structure and theoretical calculations. The total band widths of the valence ionizations from the thin film samples are comparable to those from the gas phase species, showing that the electronic interactions between the molecules and with the surface do not significantly influence these measurements of the molecular electronic structure. The gas phase photoelectron spectra also show vibrational fine structure in the first and second ionization bands with spacings that are consistent with the two totally symmetric vibrational modes of C60. The first vertical ionization energy relative to the vacuum level is determined to be 7.61 ± 0.02 eV from these gas phase measurements.

scholarly journals Photoelectron spectroscopy of reactive intermediates

1988 ◽  
Vol 324 (1578) ◽  
pp. 197-207 ◽  
Keyword(s):  
Transition Metal ◽  
Gas Phase ◽  
Photoelectron Spectroscopy ◽  
Photoelectron Spectrum ◽  
Reactive Intermediates ◽  
Vapour Phase ◽  
Photoelectron Spectra ◽  
Triatomic Molecule ◽  
Recent Developments ◽  
Vanadium Monoxide

Recent developments in the use of photoelectron spectroscopy to study reactive intermediates in the gas phase are reviewed. The information to be derived on low-lying cationic states from such studies is illustrated by considering two diatomic molecules, NCI and PF, and one triatomic molecule, HNO. Also, the use of a transition-metal photoelectron spectrum to interpret the photoelectron spectrum of the corresponding transition-metal oxide is discussed by using the spectra of vanadium and vanadium monoxide as examples. The value of super-heating in high-temperature photoelectron spectroscopy is demonstrated by considering the vapour-phase photoelectron spectra of the monomers and dimers of sodium hydroxide.

Photoelectron Spectroscopic Studies of Some Substituted Borotrans

1987 ◽  
Vol 40 (5) ◽  
pp. 803 ◽  
Author(s):  
JB Peel ◽  
RG Rothwell ◽  
DX Wang
Keyword(s):  
Thermal Decomposition ◽  
Ab Initio ◽  
Gas Phase ◽  
Molecular Orbital ◽  
Spectroscopic Studies ◽  
Photoelectron Spectra ◽  
Basis Sets ◽  
Molecular Orbital Calculations ◽  
Phase Measurements ◽  
Dative Bond

The HeI photoelectron spectra of a series of borotrans have been measured. Ab initio molecular orbital calculations using minimum basis sets were performed on the six molecules in this study, by using geometries based on the known structure of the parent borotran, a tricyclic system containing a relatively short B←N dative bond. Temperatures up to 312� were required for the gas-phase measurements and considerable thermal decomposition was observed in two cases. The lowest-energy photoelectron bands are assigned to combinations of oxygen orbitals of the BO3 unit, but the B←N bonding electrons cannot be accurately located in the spectra.

scholarly journals Photoelektronen-Spektren und Moleküleigenschaften, LXIII Ionisierungsenergien von Phenyl-Methyl-Tellurid und Vergleich der Effekte von Sauerstoff-, Schwefel-, Selen- und Tellur-Substituenten auf das Benzol-π-System / Photoelectron Spectra and Molecular Properties, LXIII Ionization Energies of Phenyl Methyl Telluride and Comparison of Effects of Oxygen, Sulphur, Selenium and Tellurium Substituents on the Benzene π System

1976 ◽  
Vol 31 (12) ◽  
pp. 1611-1615 ◽  
Author(s):  
Galina Tschmutowa ◽  
Hans Bock
Keyword(s):  
Gas Phase ◽  
Dihedral Angle ◽  
Energy Region ◽  
Phenyl Ring ◽  
Photoelectron Spectrum ◽  
Lone Pair ◽  
Low Energy ◽  
Molecular Properties ◽  
Photoelectron Spectra ◽  
Overlapping Bands

The photoelectron spectrum of H5C6-Te-CH3 displays in its low energy region overlapping bands of gas-phase conformers. Depending on the dihedral angle between the plane of the phenyl ring and the tellurium lone pair, the π conjugation amounts to only 0.1 eV and 0.3 eV, respectively. These values are compared to the considerably larger ones found for the analogous phenyl derivatives H5C6-X-CH3 with X = O, S and Se.

Pyrolysis of 2-methoxy-5,5-dimethyl-2-methylthio- 2,5-dihydro[1,3,4]oxadiazole studied with photoelectron spectroscopy and DFT calculations — He(I) photoelectron spectrum of methoxy(methylthio)carbene

2006 ◽  
Vol 84 (4) ◽  
pp. 546-554 ◽  
Author(s):  
N H Werstiuk ◽  
A Klys ◽  
J Warkentin
Keyword(s):  
Heat Source ◽  
Dft Calculations ◽  
Key Words ◽  
Gas Phase ◽  
Photoelectron Spectroscopy ◽  
Photoelectron Spectrum ◽  
Calculated Data ◽  
Experimental Results ◽  
Photoelectron Spectra ◽  
Key Words 2

Gas-phase pyrolysis of 2-methoxy-2-methylsulfanyl-5,5-dimethyl-2,5-dihydro[1,3,4]oxadiazole (1) (also known as 2-methoxy-5,5-dimethyl-2-methylthio-2,5-dihydro[1,3,4]oxadiazole and 2-methoxy-2-methylthio-5,5-dimethyl-Δ3-l,3,4-oxadiazoline) in the source of an UV photoelectron spectrometer, by means of a CW CO2 laser as directed heat source, gave a photoelectron (PE) spectrum that included ionization bands belonging to acetone and methoxy(methylthio)carbene (3). Photoelectron spectra of authentic samples of (E)-1,2-dimethoxy-1,2-dimethyl thioethene (4), (Z)-1,2-dimethoxy-1,2-dimethylthioethene (5), S-methyl thioethanoate (6), and O-methyl ethanethioate (7), which can be derived by dimerization and rearrangement of the carbene, established that these compounds are not present in the pyrolysate. DFT calculations at the B3PW91/6-31+G(d,p) level and simulation of PE spectra at the B3LYP/6-31+G(d,p) level were instrumental in the interpretation of the experimental results. From the available experimental and calculated data, 3 is formed in a Sickle conformation upon pyrolysis of 1. Transition states for the rearrangement of 3 were examined with QTAIM. Key words: 2-methoxy-5,5-dimethyl-2-methylthio-2,5-dihydro[1,3,4]oxadiazole, pyrolysis, He(I) photoelectron spectroscopy, methoxy(methylthio)carbene, DFT calculations, QTAIM.

DEGRADATION OF GAS-PHASE TRICHLOROETHYLENE OVER THIN-FILM TiO2 PHOTOCATALYST IN MULTI-MODULES REACTOR

2007 ◽  
Vol 6 (2) ◽  
pp. 137-142
Author(s):  
Sang Bum Kim ◽  
Gyung Soo Kim ◽  
Sung Chang Hong
Keyword(s):  
Thin Film ◽  
Gas Phase ◽  
Tio2 Photocatalyst

Quantum calculations of the photoelectron spectra of the OH−·NH3 anion: implications for OH + NH3 → H2O + NH2 reaction dynamics

2021 ◽  
Vol 23 (11) ◽  
pp. 6950-6958
Author(s):  
Kohei Saito ◽  
Yutaro Sugiura ◽  
Takaaki Miyazaki ◽  
Yukinobu Takahashi ◽  
Toshiyuki Takayanagi
Keyword(s):  
Quantum Dynamics ◽  
Photoelectron Spectrum ◽  
Reaction Dynamics ◽  
Photoelectron Spectra ◽  
Quantum Calculations ◽  
Anion Complex

Quantum dynamics calculations were performed to analyze the experimentally measured photoelectron spectrum of the OH−·NH3 anion complex.

scholarly journals Electronic interactions between Graphene and cobaltite thin film La0.7Sr0.3CoO3 and its magnetic consequences

2021 ◽  
pp. 100919
Author(s):  
Zied Othmen ◽  
Riadh Othmen ◽  
Kais Daoudi ◽  
Michel Boudard ◽  
Antonella Cavanna ◽  
...  
Keyword(s):  
Thin Film ◽  
Electronic Interactions

Application of photoelectron spectroscopy to molecular properties. 45. Reactivity of [(alkylthio)methylene]ketenes in the gas phase and photoelectron spectra of thiophen-3(2H)-ones

1991 ◽  
Vol 56 (10) ◽  
pp. 3445-3447 ◽  
Author(s):  
F. Chuburu ◽  
S. Lacombe ◽  
Genevieve Pfister-Guillouzo ◽  
A. Ben Cheik ◽  
J. Chuche ◽  
...  
Keyword(s):  
Gas Phase ◽  
Photoelectron Spectroscopy ◽  
Molecular Properties ◽  
Photoelectron Spectra
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