Semipolar P-O and P-C Bonds. A Theoretical Study of Hypophosphite and Related Methylenephosphoranes
Structures, energies, and electronic structures as derived from integrated projected densities are presented from ab initio MO calculations of H3PO (1), H3PCH2(2), H2PO2- (3), OPH2CH2- (4), and H2P(CH2)2- (5). The results show that allylic conjugation is not important in 3, 4, and 5 and that the PO and PC bonds in these compounds are best represented as dipolar bonds with little double-bond character. Simple electrostatic considerations suffice to interpret many of the results obtained concerning structure and energy.
A. J. Streitwieser et al., "Semipolar P-O and P-C Bonds. A Theoretical Study of Hypophosphite and Related Methylenephosphoranes," Journal of the American Chemical Society, vol. 109, no. 14, pp. 4184-4188, American Chemical Society (ACS), Jul 1987.
The definitive version is available at https://doi.org/10.1021/ja00248a010
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© 1987 American Chemical Society (ACS), All rights reserved.