Abstract
The tetra(4-methoxyphenyl)phosphonium iodide C28H28O4PI (MOPPI) is a crystal built up with quasi octupolar tetrahedral chromophores having quadratic nonlinear optical (NLO) properties. The calculated values of the highest tensor component βxyz for the hyperpolarizable chromophore, in its most stable S4 geometry, vary from 4.23 to 9.23 × 10-30 esu, depending on the methods of calculation. Given the linear absorption maximum at 255 nm, this reveals a good hyperpolarizability−transparency tradeoff. The crystal is twinned by merohedry. The crystal structure was solved until a reliability factor R = 0.048 using 2189 untwinned reflections. The material crystallizes in the noncentrosymmetric orthorhombic space group P212121 with Z = 4 and the unit cell parameters a = b = 10.131(3) Å, c = 25.682(6) Å. The cation−anion arrangement corresponds to a NaCl-type model weakly distorted. Signal of second harmonic of a crystalline powder at 1.06 μm is nearly equivalent to that of urea.
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