ChemInform Abstract: Gas-Phase Thermolysis of Pyrazolines. Part 2. Electronic Structure and Gas-Phase Thermolysis of 4,5-Dihydro-3H-pyrazoles Studied by Photoelectron Spectroscopy, Semiempirical Quantum-Chemical Calculations, and Flash Vacuum Pyrolysis

ChemInform ◽  
2010 ◽  
Vol 25 (22) ◽  
pp. no-no
Author(s):  
M. K. KINDERMANN ◽  
K. KOWSKI ◽  
H. M. MUCHALL ◽  
P. RADEMACHER
Keyword(s):  
Electronic Structure ◽  
Gas Phase ◽  
Quantum Chemical Calculations ◽  
Photoelectron Spectroscopy ◽  
Quantum Chemical ◽  
Flash Vacuum Pyrolysis ◽  
Vacuum Pyrolysis ◽  
Semiempirical Quantum Chemical Calculations

scholarly journals Conformational behavior and electronic structure of silylketenes studied with quantum chemical calculations and photoelectron spectroscopy

1997 ◽  
Vol 75 (12) ◽  
pp. 1851-1861 ◽  
Author(s):  
Heidi M. Muchall ◽  
Nick H. Werstiuk ◽  
Jiangong Ma ◽  
Thomas T. Tidwell ◽  
Kuangsen Sung
Keyword(s):  
Electronic Structure ◽  
Quantum Chemical Calculations ◽  
Photoelectron Spectroscopy ◽  
Quantum Chemical ◽  
Computational Study ◽  
Photoelectron Spectra ◽  
Conformational Behavior ◽  
Torsional Angle ◽  
Orbital Interaction ◽  
Orbital Energies

The He(I) photoelectron spectra of silylketenes (Me3Si)2C=C=O (1), Me5Si2CH=C=O (2), Me2Si(CH=C=O)2 (3), MeSi(CH=C=O)3 (4), (SiMe2CH=C=O)2 (5), and (CH2SiMe2CH=C=O)2 (6) have been recorded and their structures and orbital energies have been calculated by ab initio methods. Orbital energies for disilanes 2 and 5 are strongly dependent on a Si-Si-C-C torsional angle due to σ–π orbital interaction. Comparisons between experimental and simulated spectra show that 2 and 5 prefer conformations in which the Si—Si bond and ketene group(s) are approximately orthogonal (113° and 111°, respectively). Silylalkenes Me5Si2CH=CH2 (7) and (SiMe2CH=CH2)2 (8), which have been included in the computational study, show the same behavior as their corresponding silylketenes. Silylbis- and trisketenes 3–6 do not exhibit π–π interaction of any significance. For Si—Si containing compounds, the best agreement between experimental and computed data was obtained when Becke3LYP/6-31G*//HF/3-21G* was employed. Keywords: conformational behavior, electronic structure, photoelectron spectroscopy, quantum chemical calculations, silylketenes.

β-Heterosubstituted Acrylonitriles − Electronic Structure Study by UV-Photoelectron Spectroscopy and Quantum Chemical Calculations

2009 ◽  
Vol 113 (11) ◽  
pp. 2387-2396 ◽  
Author(s):  
Anna Chrostowska ◽  
Thi Xuan Mai Nguyen ◽  
Alain Dargelos ◽  
Saïd Khayar ◽  
Alain Graciaa ◽  
...  
Keyword(s):  
Electronic Structure ◽  
Quantum Chemical Calculations ◽  
Photoelectron Spectroscopy ◽  
Quantum Chemical ◽  
Structure Study ◽  
Uv Photoelectron Spectroscopy

A study of the electronic structure of ethylenedioxythiophene in gas phase using NEXAFS and quantum chemical calculations

2004 ◽  
Vol 392 (1-3) ◽  
pp. 100-104 ◽  
Author(s):  
J Birgerson ◽  
M Keil ◽  
Y Luo ◽  
S Svensson ◽  
H Ågren ◽  
...  
Keyword(s):  
Electronic Structure ◽  
Gas Phase ◽  
Quantum Chemical Calculations ◽  
Quantum Chemical

Gas-Phase Thermolysis of 4-Substituted 3,5-Dihydro-3,3,5,5-tetramethyl-4H- pyrazoles Studied by Photoelectron Spectroscopy and Flash Vacuum Pyrolysis

1990 ◽  
Vol 123 (5) ◽  
pp. 1161-1168 ◽  
Author(s):  
Markus K. Kindermama ◽  
Rainer Poppek ◽  
Paul Rademachera ◽  
Andreas Fuß ◽  
Helmut Quast
Keyword(s):  
Gas Phase ◽  
Photoelectron Spectroscopy ◽  
Flash Vacuum Pyrolysis ◽  
Vacuum Pyrolysis

Flash vacuum pyrolysis of anthracenic Diels–Alder adducts, a convenient source of methanethial and methanethial S-oxide

1987 ◽  
Vol 65 (2) ◽  
pp. 290-291 ◽  
Author(s):  
Yannick Vallee ◽  
Jean-Louis Ripoll ◽  
Christophe Lafon ◽  
Geneviève Pfister-Guillouzo
Keyword(s):  
Nuclear Magnetic Resonance ◽  
Magnetic Resonance ◽  
Low Temperature ◽  
Gas Phase ◽  
Photoelectron Spectroscopy ◽  
Diels Alder ◽  
Flash Vacuum Pyrolysis ◽  
Vacuum Pyrolysis ◽  
Nuclear Magnetic

The flash vacuum pyrolysis of Diels–Alder adducts of anthracene constitutes a rapid and selective route to methanethial 1 and methanethial S-oxide 2, as analyzed in the gas phase by photoelectron spectroscopy. Low temperature infrared and nuclear magnetic resonance (1H, 13C) spectra are also reported for sulfine 2.

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