Dipole moments of the nonlinear optical materials NPO and POM

Chemical Communications Pub Date: 1900-01-01 DOI: 10.1039/CC9960001719

Abstract

Solution-phase measurements and ab initio quantum-mechanical calculations (MP2/6-311G**//MP2/6-31G*) of the dipole moments of 4-nitropyridine N-oxide (μexptl= 0.83 ± 0.04 D, μcalc= 0.97 D) and 3-methyl-4-nitropyridine N-oxide (μexptl= 0.69 ± 0.05 D, μcalc= 0.89 D) show that the electronic effects of methyl substitution are localized and much smaller (Δμ < 0.2 D) than had previously been thought.

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