Title

Dipole Moments of the Nonlinear Optical Materials NPO and POM

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.

Department(s)

Chemistry

International Standard Serial Number (ISSN)

1359-7345; 1364-548X

Document Type

Article - Journal

Document Version

Citation

File Type

text

Language(s)

English

Rights

© 1996 Royal Society of Chemistry, All rights reserved.

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