ChemInform Abstract: ESR Studies of P2H+ 6 and PH+ 3 Radical Cations in Rare Gas Matrices at 4 K. Comparison with Theoretical Calculations.

ChemInform ◽  
2010 ◽  
Vol 25 (9) ◽  
pp. no-no
Author(s):  
L. B. JUN. KNIGHT ◽  
D. J. TYLER ◽  
P. KUDELKO ◽  
J. B. LYON ◽  
A. J. MCKINLEY
Keyword(s):  
Theoretical Calculations ◽  
Radical Cations ◽  
Rare Gas

Electron spin resonance studies of P2H+6 and PH+3 radical cations in rare gas matrices at 4 K. Comparison with theoretical calculations

1993 ◽  
Vol 99 (10) ◽  
pp. 7384-7392 ◽  
Author(s):  
Lon B. Knight ◽  
Donald J. Tyler ◽  
Paul Kudelko ◽  
John B. Lyon ◽  
Allan J. McKinley
Keyword(s):  
Electron Spin Resonance ◽  
Electron Spin ◽  
Theoretical Calculations ◽  
Radical Cations ◽  
Rare Gas ◽  
Spin Resonance

scholarly journals Substituent Effects on EI-MS Fragmentation Patterns of 5-Allyloxy-1-aryl-tetrazoles and 4-Allyl-1-aryl-tetrazole-5-ones; Correlation with UV-Induced Fragmentation Channels

Molecules ◽  
2021 ◽  
Vol 26 (11) ◽  
pp. 3282
Author(s):  
Alina Secrieru ◽  
Rabah Oumeddour ◽  
Maria L. S. Cristiano
Keyword(s):  
Theoretical Calculations ◽  
Substituent Effects ◽  
Radical Cations ◽  
Electronic Effects ◽  
Diverse Range ◽  
The Matrix ◽  
Electron Impact Mass ◽  
Fragmentation Patterns ◽  
Tetrazole Derivatives ◽  
Impact Mass

1,4- and 1,5-disubstituted tetrazoles possess enriched structures and versatile chemistry, representing a challenge for chemists. In the present work, we unravel the fragmentation patterns of a chemically diverse range of 5-allyloxy-1-aryl-tetrazoles and 4-allyl-1-aryl-tetrazolole-5-ones when subjected to electron impact mass spectrometry (EI-MS) and investigate the correlation with the UV-induced fragmentation channels of the matrix-isolated tetrazole derivatives. Our results indicate that the fragmentation pathways of the selected tetrazoles in EI-MS are highly influenced by the electronic effects induced by substitution. Multiple pathways can be envisaged to explain the mechanisms of fragmentation, frequently awarding common final species, namely arylisocyanate, arylazide, arylnitrene, isocyanic acid and hydrogen azide radical cations, as well as allyl/aryl cations. The identified fragments are consistent with those found in previous investigations concerning the photochemical stability of the same class of molecules. This parallelism showcases a similarity in the behaviour of tetrazoles under EI-MS and UV-irradiation in the inert environment of cryogenic matrices of noble gases, providing efficient tools for reactivity predictions, whether for analytical ends or more in-depth studies. Theoretical calculations provide complementary information to articulate predictions of resulting products.

High-resolution spectroscopy of 4-fluorostyrene-rare gas van der Waals complexes: Results and comparison with theoretical calculations

1998 ◽  
Vol 108 (5) ◽  
pp. 1836-1850 ◽  
Author(s):  
N. M. Lakin ◽  
G. Pietraperzia ◽  
M. Becucci ◽  
E. Castellucci ◽  
M. Coreno ◽  
...  
Keyword(s):  
High Resolution ◽  
Theoretical Calculations ◽  
Van Der Waals ◽  
Van Der Waals Complexes ◽  
High Resolution Spectroscopy ◽  
Rare Gas

Aryl Sulfoxide Radical Cations. Generation, Spectral Properties, and Theoretical Calculations

2006 ◽  
Vol 110 (32) ◽  
pp. 9940-9948 ◽  
Author(s):  
Enrico Baciocchi ◽  
Tiziana Del Giacco ◽  
Maria Francesca Gerini ◽  
Osvaldo Lanzalunga
Keyword(s):  
Spectral Properties ◽  
Theoretical Calculations ◽  
Radical Cations

Structures of 4-substituted thioanisole radical cations studied by time-resolved resonance Raman spectroscopy during pulse radiolysis and theoretical calculations

RSC Advances ◽  
2016 ◽  
Vol 6 (111) ◽  
pp. 109334-109339 ◽  
Author(s):  
Sachiko Tojo ◽  
Mamoru Fujitsuka ◽  
Tetsuro Majima
Keyword(s):  
Raman Spectroscopy ◽  
Pulse Radiolysis ◽  
Dft Calculation ◽  
Theoretical Calculations ◽  
Resonance Raman Spectroscopy ◽  
Resonance Raman ◽  
Radical Cations ◽  
Time Resolved ◽  
Spin Distributions

The structures of 4-substituted thioanisole radical cations were studied by time-resolved resonance Raman spectroscopy during pulse radiolysis and DFT calculation, indicating importance of charge and spin distributions toward the dimerization.

Theoretical Calculations on the Cycloreversion of Oxetane Radical Cations

2005 ◽  
Vol 109 (11) ◽  
pp. 2602-2607 ◽  
Author(s):  
M. Angeles Izquierdo ◽  
Luis R. Domingo ◽  
Miguel A. Miranda
Keyword(s):  
Theoretical Calculations ◽  
Radical Cations

scholarly journals The classical equation of state of gaseous helium, neon and argon

1938 ◽  
Vol 168 (933) ◽  
pp. 264-283 ◽  
Keyword(s):  
Equation Of State ◽  
Theoretical Calculations ◽  
Classical Equation ◽  
Closed Shell ◽  
Rare Gas ◽  
Repulsive Potential ◽  
Helium Atoms ◽  
Atomic Nuclei ◽  
Strong Repulsion ◽  
Helium Neon

The deviations from the equation of state for perfect gases which are observed in all known gases result from the interactions of their constituent atoms or molecules. The excess pressures observed at all but the lowest temperatures show that the dominating factor is the strong repulsion between atoms at close renge, due to the interpentration of complete electron shells. Little is known about these repulsions, and that is readily summarized. Between atoms with spherically symmetrical distributions it is likely that the repulsive potential is accurately represented by a function P(r)e -r/p , (1) Where r is separation of the atomic nuclei and P(r) a polynomial in r . Quantum theoretical calculations made by Slater (1928) for helium atoms (with a closed shell of two electrons) and by Bleick and Mayer (1934) for neon atoms (with a closed shell of eight electrons) show that an adequate expression may sometimes be obtained if the polynomial is replaced by a constant. Some confirmation of this (though over a very restricted range of r ) is given by Born and Mayer (1932) and Huggins (1937), whose work on ionic cubic crystals shows that their elastic properties are admirably correlated when the repulsive potential of two ions of rare gas type is represented by an exponential function be -r/p , with a range of about one atomic diameter.

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