Screened dipolar interactions in some molecular crystals

R. W. Munn, M. Hurst

    Research output: Contribution to journalArticlepeer-review

    Abstract

    Screened dipole energies and dipole electric fields are calculated for the crystals of HCN, meta- and para-nitroaniline, the nonlinear optical compounds POM, MAP and DAN, meta-dinitrobenzene, and acetanilide. Only para-nitroaniline is centrosymmetric, but all the crystals have significant negative dipole energies (of the order of -20 kJ mol-1) except for POM and metadinitrobenzene, where they are positive but small in magnitude. Local dipole fields are of the order of 10 GV m-1. The results assume that surface charge annuls any macroscopic dipole field. It is speculated that the observed preponderance of centrosymmetric crystals of polar molecules may reflect a favourable dipole energy in the initial crystal nucleus rather than the macroscopic crystal.

    Original languageEnglish
    Pages (from-to)35-43
    Number of pages9
    JournalChemical Physics
    Volume147
    Issue number1
    DOIs
    Publication statusPublished - 15 Oct 1990

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