Formation and stabilization of intermediate ion–neutral complexes in radical cation dissociation reactions

Ab initio classical trajectory calculations of 1,3-cyclobutanedione radical cation dissociation

Vincenzo Barone - Highlights in Theoretical Chemistry ◽

10.1007/978-3-642-34462-6_2 ◽

2012 ◽

pp. 5-9

Author(s):

Jia Zhou ◽

H. Bernhard Schlegel

Keyword(s):

Ab Initio ◽

Radical Cation ◽

Classical Trajectory ◽

Trajectory Calculations ◽

Cation Dissociation

Download Full-text

Ab initio classical trajectory calculations of 1,3-cyclobutanedione radical cation dissociation

Theoretical Chemistry Accounts ◽

10.1007/s00214-012-1126-x ◽

2012 ◽

Vol 131 (2) ◽

Cited By ~ 3

Author(s):

Jia Zhou ◽

H. Bernhard Schlegel

Keyword(s):

Ab Initio ◽

Radical Cation ◽

Classical Trajectory ◽

Trajectory Calculations ◽

Cation Dissociation

Download Full-text

Peculiarities of the synthesis, structure and properties of ET radical cation salts prepared in the presence of the rare-earth metal complex anions

Journal de Physique IV (Proceedings) ◽

10.1051/jp4:2004114124 ◽

2004 ◽

Vol 114 ◽

pp. 527-528 ◽

Cited By ~ 3

Author(s):

N. D. Kushch ◽

A. V. Kazakova ◽

L. I. Buravov ◽

A. N. Chekhlov ◽

E. B. Yagubskii

Keyword(s):

Rare Earth ◽

Metal Complex ◽

Radical Cation ◽

Rare Earth Metal ◽

Earth Metal ◽

Structure And Properties ◽

Rare Earth Metal Complex ◽

Radical Cation Salts ◽

Complex Anions ◽

The Rare Earth

Download Full-text

The electronic properties of a radical cation salt of bis-ethylenedioxodibenzofuran, [(bEDODBF)5 (AsF6)2(CH2Cl 2)0.2]

Journal de Physique ◽

10.1051/jphys:01988004904066700 ◽

1988 ◽

Vol 49 (4) ◽

pp. 667-673 ◽

Cited By ~ 4

Author(s):

S. Söderholm ◽

J. Hellberg ◽

G. Ahlgren ◽

M. Krebs ◽

J.U. von Schütz ◽

...

Keyword(s):

Electronic Properties ◽

Radical Cation ◽

Radical Cation Salt

Download Full-text

Synthesis of a Condensed Phenoxazine Dimer and Its Radical Cation Salt

Synfacts ◽

10.1055/s-0040-1719586 ◽

2020 ◽

Vol 16 (12) ◽

pp. 1421

Keyword(s):

Radical Cation ◽

Radical Cation Salt

Download Full-text

Effects of Ultrasounds on Neat nitrobenzene

Revista de Chimie ◽

10.37358/rc.19.8.7492 ◽

2019 ◽

Vol 70 (8) ◽

pp. 3085-3088

Author(s):

Carmen Eugenia Stavarache ◽

Yasuaki Maeda ◽

Mircea Vinatoru

Keyword(s):

Nitro Group ◽

Radical Cation ◽

Reaction Mechanisms ◽

Diphenyl Ether ◽

Argon Atmosphere ◽

Phenyl Radical ◽

Dissolved Gas ◽

Decomposition Products ◽

Oxygenated Compounds ◽

Phenyl Cation

Neat nitrobenzene was continuously irradiated at two ultrasonic frequencies: 40 and 200 kHz, under air and argon atmosphere, respectively. Samples taken at intervals of 1, 5, 10 and 24 h were analyzed by GC-MS and decomposition products were identified. Possible reaction mechanisms are discussed. Presence of air as dissolved gas leads to oxygenated compounds such as 1,4-benzoquinone, 2,4-dinitrophenol, m-dinitrobenzene while argon inhibits the decomposition of nitrobenzene, especially at sonication times under 5 h. Based on the nature of the compounds identified we advanced a mechanism, involving a divergent splitting of unstable radical cation of NB in air and argon respectively. Thus, under air, the phenyl cation formation is preferred leading to 1,4-benzoquinone nitro-biphenyls and dinitrobenzene, while under argon, the phenyl radical formation seems to be favored, leading to phenol and diphenyl ether. The oxygenated compounds detected under argon clearly are a consequence of the nitro group splitting.

Download Full-text