1,4-Diphosphabutadiyne: A Realistic Target for Synthesis? A Theoretical Investigation of C2P2, C2N2, [Cr(CO)5PCCP], and [(CO)5Cr(PCCP)Cr(CO)5].

F.M. Bickelhaupt, F. Bickelhaupt

Research output: Contribution to JournalArticleAcademicpeer-review

Abstract

To assess the viability of 1,4‐diphosphabutadiyne (PCCP, 2a) as a target for synthesis, we have theoretically analyzed C2P2 (2) and, for comparison, C2N2 (1) isomers using nonlocal density functional theory. PCCP (2a) turns out to be thermodynamically stable, but it is likely to have a strong tendency toward polymerization. We have investigated terminal and side‐on complexes of 2a as a conceivable strategy to protect and stabilize the evasive target molecule.
Original languageEnglish
Pages (from-to)162-174
Number of pages13
JournalChemistry: A European Journal
Volume5
DOIs
Publication statusPublished - 1999
Externally publishedYes

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