Intramolecular charge delocalization and
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D. Sajan; I. H. Joe; J. Zaleski; V. S. Jayakumar
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Article
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2005
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John Wiley and Sons
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English
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The density functional computations of MMP are performed at B3LYP/6-31G (d,p) level to derive equilibrium geometry, vibrational wavenumbers and intensities, and first hyperpolarizability. Large NLO efficiency predicted for the first time in this new class of compounds has been confirmed by powder ef