Addition of benzyne to thiophene—a DFT study | Zendy

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Addition of benzyne to thiophene—a DFT study

Author(s) -

Smith William B.

Publication year - 2005

Publication title -

journal of physical organic chemistry

Language(s) - English

Resource type - Journals

SCImago Journal Rank - 0.325

H-Index - 66

eISSN - 1099-1395

pISSN - 0894-3230

DOI - 10.1002/poc.851

Subject(s) - aryne , chemistry , thiophene , computational chemistry , activation energy , medicinal chemistry , path (computing) , organic chemistry , computer science , programming language

The literature reports the 2 + 2‐ and 4 + 2‐cycloadditions of benzyne and thiophene and provides several reaction paths accounting for the observed products: 1‐naphthyl and 2‐naphthyl phenyl sulfides. A DFT study of these paths shows that some presumed reaction intermediates are, in fact, not stable entities. A new reaction path adapting a portion of the literature paths but with a lower activation free energy is described. Copyright © 2004 John Wiley & Sons, Ltd.

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