Abstract:Using the combination of experimental (DFWM) measurements and electronic structure calculations, ligand electron donating power and explicit solvent interactions were shown to have critical roles in enhancing the χ3 yields for phosphonitrilic materials. Experimental measurements have shown that decreasing solution pH to 1.0 can significantly increase the χ3 yield for P3N3(NHCH3)6 and P3N3(N(CH3)2)6. Corresponding electronic structure calculations indicate replacement of amino by thiomethyl groups will also sig… Show more
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