Conformational dependence of the first molecular hyperpolarizability in the computational design of nonlinear optical materials for optical switching

    Authors

    K. Y. Suponitsky; A. E. Masunov;M. Y. Antipin

    Comments

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    Abbreviated Journal Title

    Mendeleev Commun.

    Keywords

    SECOND-HARMONIC GENERATION; ORGANIC MATERIALS; Chemistry, Multidisciplinary

    Abstract

    In certain cases for conjugated molecules, which can often be found in several conformations close in energy, hyperpolarizabilities of the rotamers differ by less than 20%, which is comparable to uncertainty in experimental data and this makes it possible to consider only one representative conformation in the process of computational design.

    Journal Title

    Mendeleev Communications

    Volume

    18

    Issue/Number

    5

    Publication Date

    1-1-2008

    Document Type

    Article

    Language

    English

    First Page

    265

    Last Page

    267

    WOS Identifier

    WOS:000260948000013

    ISSN

    0959-9436

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