PCCP does exist

Bronstrup, M., Gottfriedsen, J., Kretzschmar, I., Blanksby, S.J., Schwarz, H., & Schumann, H. (2000) PCCP does exist. Physical Chemistry Chemical Physics, 2(10), pp. 2245-2250.

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Abstract

Neutral and cationic [C-2,P-2] were investigated by a combination of mass spectrometry and electronic structure calculations. The cationic [C-2,P-2](.+) potential energy surface including all relevant minima, transition states and fragmentation products was calculated at the B3LYP/6-311G(3df) level of theory. The most stable structures are linear PCCP.+ 1(.+) (E-rel=0 kcal mol(-1)), a three-membered ring with exocyclic phosphorus c-(PCC)-P 2(.+) (E-rel = 40.8 kcal mol(-1)), and the rhombic isomer 3(.+) (E-rel = 24.9 kcal mol(-1)). All fragmentation channels are significantly higher in energy than any of the [C-2,P-2](.+) isomers. Experimentally, [C-2,P-2](.+) ions are generated under high vacuum conditions by electron ionization of two different precursors. The fragmentation of [C-2,P-2](.+) on collisional activation is preceded by rearrangement reactions which obscure the structural connectivity of the ions. The existence and the high stability of neutral [C-2,P-2] were proved by a neutralization-reionization (NR) experiment. Although an unambiguous structural assignment of the neutral species cannot be drawn, both theory and experiment suggest that the long-sought neutral, linear PCCP 1 is generated using the NR technique.

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15 citations in Scopus
13 citations in Web of Science®
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ID Code: 69975
Item Type: Journal Article
Refereed: Yes
Additional URLs:
Keywords: reionization mass-spectrometry, gas-phase, phosphorus
DOI: 10.1039/b000225i
ISSN: 1463-9084 (online) 1463-9076 (print)
Divisions: Current > Schools > School of Chemistry, Physics & Mechanical Engineering
Current > QUT Faculties and Divisions > Science & Engineering Faculty
Copyright Owner: Copyright 2000 Royal Society of Chemistry Publications
Deposited On: 08 Apr 2014 05:55
Last Modified: 19 May 2017 01:47

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