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Crystal Structure and DFT Studies of the Hydridophosphorane HP(OC6H4NMe)(2)

Citation:

Montgomery CD, Boeré RT, Dawn A, Jelier BJ. Crystal Structure and DFT Studies of the Hydridophosphorane HP(OC6H4NMe)(2). Journal of Chemical Crystallography [Internet]. 2013;43:127-133.

Abstract:

The crystal structure of the spirobicyclic phosphorane 3,3'-dimethyl-2 lambda(5)-2,2'(3H,3'H)-spirobi[1,3,2-benzoxazaphosphole], [HP(OC6H4NCH3)(2)] (1) has been determined. Crystals of C14H15N2O2P are monoclinic, a = 8.483(2), b = 7.616(2), c = 19.805(6) , Z = 4, space group P2(1)/c. Compound 1 was also characterized by C-13{H-1} and H-1 NMR. The crystal structure along with DFT B3LYP (6-311++G(2df,2p)) calculations, both suggest significant pi-overlap between the equatorial nitrogen atoms and the phosphorus center. The crystal structure and DFT B3LYP (6-311++G(2df,2p)) calculations of the spirobicyclic phosphorane 3,3'-dimethyl-2 lambda(5)-2,2'(3H,3'H)-spirobi[1,3,2-benzoxazaphosphole], [HP(OC6H4NCH3)(2)] is reported.

Notes:

Times Cited: 0Montgomery, Craig D. Boere, Rene T. Dawn, Andrew Jelier, Benson J.

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