NDLI: HP4 - and (CH2)P3 - Anions Form Four-membered Rings with an Allyl Moiety

Content Provider	Springer Nature Link
Author	Dransfeld, Alk Flock, Michaela Nguyen, Minh Tho
Copyright Year	2000
Abstract	On the energy hypersurfaces of the anions HP4 - and CH2P3 - at the RMP2(fc) /6-31+G(d) level, the isomers with triphosphaallyl moiety are the lowest energy structures. For these free 1-X-2,4-(PB)2-3-PA - anions characteristic 31P NMR chemical shifts, are predicted to be (for X = PH, 1, δ31P(PA) = 517, δ31P(PB) = 424, and δ31P(PX) = 50; for X = CH2, 4, δ31P(PA) = 611, δ31P(PB) = 450). The observed δexp 31P values for HP4 - (Na/K, DME) completely disagree with the δ31P calculated at GIAO/MP2/6-311+G(d) //RMP2(fc) /6-31+G(d) for structure 1. The rotational average of the phosphinidyltriphosphirene structures (P3-PH-, 3) agree better with the δexp 31P than those with a bicyclo[1.1.0]hydrogentetraphosphanide backbone, 2. MO analysis can rationalize the extreme endo/exo effect (Δδ31P = 455 ppm) on the chemical shift in the exocyclic PH group of 3. The lowest energy geometry of the anion 3 has Erel of 31 kJ mol-1 relative to 1. The most favored 3 + Na+ structure is only 15 kJ mol-1 above the lowest energy HP4Na minimum, 2 + Na+ with Na+ in endo and H in exo orientation of the bicyclo-P4 framework (Erel of 1 + Na+ is 13 kJ mol-1). In most HP4Na structures the Na+ changes the 31P NMR chemical shifts towards higher field with respect to the bare anions.
Starting Page	289
Ending Page	298
Page Count	10
File Format	PDF
ISSN	0949183X
Journal	Journal of Molecular Modeling
Volume Number	6
Issue Number	2
e-ISSN	09485023
Language	English
Publisher	Springer-Verlag
Publisher Date	2000-02-28
Publisher Place	Berlin, Heidelberg
Access Restriction	One Nation One Subscription (ONOS)
Content Type	Text
Resource Type	Article
Subject	Organic Chemistry Physical and Theoretical Chemistry Computational Theory and Mathematics Catalysis Inorganic Chemistry Computer Science Applications

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