Gas phase flash pyrolysis of 3-azido-1,2,4-triazole: generation and ultraviolet photoelectron spectrum of N-cyanomethanimine

1988 ◽  
Vol 66 (9) ◽  
pp. 2123-2129 ◽  
Author(s):  
I. B'Shary ◽  
C. Guimon ◽  
M. Grimaud ◽  
G. Pfister-Guillouzo ◽  
D. Liotard
Keyword(s):  
Thermal Decomposition ◽  
Gas Phase ◽  
Photoelectron Spectroscopy ◽  
Photoelectron Spectrum ◽  
Reaction Path ◽  
Ultraviolet Photoelectron Spectroscopy ◽  
Pyrolysis Gas ◽  
Flash Pyrolysis ◽  
Ionic States ◽  
Configuration Interaction Calculations

A dimer of HCN, N-cyanomethanimine 6, was prepared by flash pyrolysis (gas phase, 10−2 mbar) from 3-azido-1,2,4-triazole 1a and detected by ultraviolet photoelectron spectroscopy (HeI). Its ionization potentials were measured and the ionic states sequence proposed, with the aid of ab initio – CI (configuration interaction) calculations. The study of the MNDO potential hypersurface enabled us to propose a mechanism of the thermal reorganization of the precursor 1a. It is shown that the reaction path passes through the formation of the protomer 1b before thermal decomposition and the generation of the nitrene 2b.

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.

scholarly journals Thermolysis of 2,2-dimethoxy-5,5-dimethyl- Δ3- 1,3,4- oxadiazoline studied with photoelectron spectroscopy. He(I) photoelectron spectrum of dimethoxycarbene

1998 ◽  
Vol 76 (2) ◽  
pp. 238-240
Author(s):  
H M Muchall ◽  
N H Werstiuk ◽  
B Choudhury ◽  
J Ma ◽  
J Warkentin ◽  
...  
Keyword(s):  
Heat Source ◽  
Gas Phase ◽  
Photoelectron Spectroscopy ◽  
Photoelectron Spectrum ◽  
Ionization Potentials ◽  
Perfect Agreement ◽  
Dimethyl Oxalate ◽  
Orbital Energies ◽  
Vertical Ionization Potentials ◽  
Experimental Values

Gas phase thermolysis of 2,2-dimethoxy-5,5-dimethyl- Δ3-1,3,4-oxadiazoline (1) in an ultraviolet photoelectron spectrometer by means of a CW CO2 laser as directed heat source at 26 W gave a complex PE spectrum that included ionization bands belonging to acetone, tetramethoxyethylene (3), and dimethyl oxalate (4). Subtraction of the spectra of acetone, 3, and 4 from the pyrolysis spectrum of 1 left a simple PE spectrum that is attributed to dimethoxycarbene (2) along with some ethane. ecke3LYP/6-31+G* calculations gave first adiabatic and vertical ionization potentials of 2 as well as orbital energies that are in perfect agreement with experimental values. From the available experimental and calculational data, 2 is assumed to adopt a w conformation.Key words: dimethoxycarbene, 2,2-dimethoxy- Δ3-1,3,4-oxadiazoline, tetramethoxyethylene, He(I) photoelectron spectroscopy, thermolysis.

Erzeugung und Untersuchung des Cyclopentadienons mit der Methode der temperaturabhängigen Photoelektronenspektroskopie / Preparation and Investigation of Cyclopentadienone by Variable Temperature Photoelectron Spectroscopy (VTPES)

1978 ◽  
Vol 33 (3) ◽  
pp. 383-385 ◽  
Author(s):  
Veit Eck ◽  
Günther Lauer ◽  
Armin Schweig ◽  
Walter Thiel ◽  
Hans Vermeer
Keyword(s):  
Dicarboxylic Acid ◽  
Gas Phase ◽  
Configuration Interaction ◽  
Photoelectron Spectroscopy ◽  
Large Scale ◽  
Variable Temperature ◽  
Acid Anhydride ◽  
Selection Procedures ◽  
Scale Perturbation ◽  
Configuration Interaction Calculations

AbstractUsing our VTPES technique cyclopentadienone is generated in the gas phase at 500-600 °C from the three different precursors cyclobutene-3,4-dicarboxylic acid anhydride, o-phenylene sulfite and o-benzoquinone and its PE spectrum is recorded. The PE spectrum and also the PE spectra of the various precursors as well as of the cyclopentadienone dimer are interpreted on the basis of our recently developed PERTCI method (i. e. performing large scale perturbation configuration interaction calculations in connection with selection procedures). The agreement between measured and calculated ionization potentials is good.

Hole-vibronic coupling in oligothiophenes: impact of backbone torsional flexibility on relaxation energies

2007 ◽  
Vol 365 (1855) ◽  
pp. 1435-1452 ◽  
Author(s):  
Demetrio A da Silva Filho ◽  
Veaceslav Coropceanu ◽  
Denis Fichou ◽  
Nadine E Gruhn ◽  
Tonja G Bill ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Gas Phase ◽  
Photoelectron Spectroscopy ◽  
Density Functional ◽  
Density Functional Theory Calculations ◽  
Ultraviolet Photoelectron Spectroscopy ◽  
Backbone Flexibility ◽  
Relaxation Energy ◽  
Functional Theory ◽  
The Impact

Density functional theory calculations together with highly resolved gas-phase ultraviolet photoelectron spectroscopy have been applied to oligothiophene chains with up to eight thiophene rings. One of the important parameters governing the charge transport properties in the condensed phase is the amount of energy relaxation upon ionization. Here, we investigate the impact on this parameter of the backbone flexibility present in oligothiophenes as a result of inter-ring torsional motions. With respect to oligoacenes that are characterized by a coplanar and rigid backbone, the torsional flexibility in oligothiophenes adds to the relaxation energy and leads to the broadening of the first ionization peak, making its analysis more complex.

scholarly journals Gas -phase Studies of Cyano Derivatives of Benzene Series by HeI Ultraviolet Photoelectron Spectroscopy

1995 ◽  
Vol 11 (05) ◽  
pp. 433-437
Author(s):  
Chen Rui-Zhi ◽  
◽  
Zheng Shi-Jun ◽  
Cai Xin-Hua ◽  
Meng Ling-Peng ◽  
...  
Keyword(s):  
Gas Phase ◽  
Photoelectron Spectroscopy ◽  
Ultraviolet Photoelectron Spectroscopy ◽  
Derivatives Of ◽  
Benzene Series
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