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1,4‐Diphosphabutadiyne: A Realistic Target for Synthesis? A Theoretical Investigation of C 2 P 2 , C 2 N 2 , [Cr(CO) 5 PCCP], and [(CO) 5 Cr(PCCP)Cr(CO) 5 ]
Author(s) -
Bickelhaupt F. Matthias,
Bickelhaupt Friedrich
Publication year - 1999
Publication title -
chemistry – a european journal
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 1.687
H-Index - 242
eISSN - 1521-3765
pISSN - 0947-6539
DOI - 10.1002/(sici)1521-3765(19990104)5:1<162::aid-chem162>3.0.co;2-4
Subject(s) - density functional theory , molecule , chemistry , polymerization , computational chemistry , stereochemistry , organic chemistry , polymer
Abstract To assess the viability of 1,4‐diphosphabutadiyne (PCCP, 2 a ) as a target for synthesis, we have theoretically analyzed C 2 P 2 ( 2 ) and, for comparison, C 2 N 2 ( 1 ) isomers using nonlocal density functional theory. PCCP ( 2 a ) 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 2 a as a conceivable strategy to protect and stabilize the evasive target molecule.