Quantum Chemical Investigations of Reactive Intermediates. Carbocations and Alkyl Radicals

1991 ◽  
pp. 73-82
Author(s):  
Wolfram Koch
Keyword(s):  
Quantum Chemical ◽  
Reactive Intermediates ◽  
Alkyl Radicals

Benzdiynes and Related Dehydroaromatics

2010 ◽  
Vol 63 (7) ◽  
pp. 1048 ◽  
Author(s):  
Tadatake Sato ◽  
Hiroyuki Niino
Keyword(s):  
Direct Observation ◽  
Quantum Chemical ◽  
Reactive Intermediates ◽  
Spectroscopic Observation ◽  
Theoretical Studies ◽  
Triple Bonds ◽  
Quantum Chemical Computations ◽  
Experimental Challenge

Benzdiynes, which are more unsaturated than benzyne, were proposed as reactive intermediates in the pyrolyses of aromatic dianhydrides in 1966. The generation and direct observation of these highly unsaturated species has been an experimental challenge. More than 30 years later, the first direct observation of a benzdiyne, 1,4-bis(trifluoromethyl)-2,3,5,6-tetradehydrobenzene, was reported. We outline the progress in the generation and observation of benzdiynes as well as theoretical studies on the background of benzyne chemistry. Spectroscopic observation of the benzdiynes, in particular detection of an IR band due to the asymmetric stretching of the two triple bonds, in conjunction with quantum chemical computations reveals their multireference character. In connection with the studies for generating benzdiynes, the studies for generating bisarynes with extended π-systems and the most highly unsaturated cyclic C6 are briefly reviewed.

scholarly journals On single-electron magnesium bonding formation and the effect of methyl substitution

RSC Advances ◽  
2020 ◽  
Vol 10 (57) ◽  
pp. 34413-34420
Author(s):  
Dan Yu ◽  
Di Wu ◽  
Jing-Yao Liu ◽  
Si-Yi Li ◽  
Ying Li
Keyword(s):  
Quantum Chemical ◽  
Single Electron ◽  
Chemical Methods ◽  
Methyl Substitution ◽  
Alkyl Radicals ◽  
Quantum Chemical Methods

The complexes formed between MgX2 (X = F, H) molecules and alkyl radicals Y [Y = CH3, CH2CH3, CH(CH3)2, and C(CH3)3] have been characterized by using quantum chemical methods.

Quantum chemical modeling of the olefin oxidation in the triplet state

2015 ◽  
Author(s):  
Sergey Plehovitch ◽  
Yuri Minasyan ◽  
Sergei Zelentsov
Keyword(s):  
Triplet State ◽  
Quantum Chemical ◽  
Quantum Chemical Modeling ◽  
Chemical Modeling ◽  
Olefin Oxidation
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