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

doi:10.1002/(SICI)1521-3765(19990104)5:1<162::AID-CHEM162>3.0.CO;2-4

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

Research output: Contribution to Journal › Article › Academic › peer-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 language	English
Pages (from-to)	162-174
Number of pages	13
Journal	Chemistry: A European Journal
Volume	5
DOIs	https://doi.org/10.1002/(SICI)1521-3765(19990104)5:1<162::AID-CHEM162>3.0.CO;2-4
Publication status	Published - 1999
Externally published	Yes

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10.1002/(SICI)1521-3765(19990104)5:1<162::AID-CHEM162>3.0.CO;2-4

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

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.",

author = "F.M. Bickelhaupt and F. Bickelhaupt",

year = "1999",

doi = "10.1002/(SICI)1521-3765(19990104)5:1<162::AID-CHEM162>3.0.CO;2-4",

language = "English",

volume = "5",

pages = "162--174",

journal = "Chemistry: A European Journal",

issn = "0947-6539",

publisher = "Wiley-VCH Verlag",

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TY - JOUR

T1 - 1,4-Diphosphabutadiyne: A Realistic Target for Synthesis? A Theoretical Investigation of C2P2, C2N2, [Cr(CO)5PCCP], and [(CO)5Cr(PCCP)Cr(CO)5].

AU - Bickelhaupt, F.M.

AU - Bickelhaupt, F.

PY - 1999

Y1 - 1999

N2 - 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.

AB - 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.

U2 - 10.1002/(SICI)1521-3765(19990104)5:1<162::AID-CHEM162>3.0.CO;2-4

DO - 10.1002/(SICI)1521-3765(19990104)5:1<162::AID-CHEM162>3.0.CO;2-4

M3 - Article

SN - 0947-6539

VL - 5

SP - 162

EP - 174

JO - Chemistry: A European Journal

JF - Chemistry: A European Journal

ER -