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Eur. J. Mass Spectrom.
3, 331–338 (1997)
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| Carbon phosphide anions | ||
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Keith Fisher,* Ian Dance and Gary Willett |
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| ABSTRACT: | ||
| Stable carbon phosphide anions have been prepared by the reaction of small carbon anions (Cn– n = 3–9) with gaseous P4. The Cn– anions, produced by laser ablation, were trapped and reacted in a Fourier transform ion cyclotron resonance mass spectrometer. The Compositions of the anions formed were CnP, CnP2, C4P4, CnP5. All the anions for n = 3–9 are covered in this paper and have been investigated theoretically using density functional calculations, incorporating gradient corrections and numerical basis sets. The [CnP]– and [CnP2]– anions are calculated to be linear, with the P atoms at one and both ends of the Cn chain, respectively. The [C4P4]– anion is the only ion containing four P atoms, and never has more than minor intensity; three structures close in energy are calculated for [C4P4]–, with the most stable possessing a CP4 mononocycle at the end of the C4 chain. The [CnP5]– anions observed when n = 4, 6 or 8 have a lowest energy structure with one phosphorus atom at one end of the chain and a P4 ring at the other end. | ||
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Keywords: carbon anions, phosphorus, laser ablation, Fourier transform ion cyclotron resonance, density functional calculations |
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