Reaction Paths of the [2 + 2] Cycloaddition of XCY Molecules (X, Y = S or O or CH2). Ab Initio Study

The reaction paths of [2 + 2] cycloaddition of the XCY cumulenes were modeled at the MP2/aug-cc-pVDZ level. Cycloadditions of allene and CO2, CS2, or OCS lead in part to the same four-membered products as dimerizations of either ketene or thioketene or addition of ketene and thioketene, respective...

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Veröffentlicht in:	The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory Molecules, spectroscopy, kinetics, environment, & general theory, 2006-01, Vol.110 (1), p.207-218
Hauptverfasser:	Rode, Joanna E, Dobrowolski, Jan Cz
Format:	Artikel
Sprache:	eng
Schlagworte:	Alkadienes - chemistry Carbon Dioxide - chemistry Carbon Disulfide - chemistry Cyclization Ethylenes - chemistry Ketones - chemistry Molecular Structure Oxygen - chemistry Polyenes - chemical synthesis Polyenes - chemistry Quantum Theory Sulfur - chemistry
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