Overcoming the existent computational challenges in the ab initio calculations of the two-photon circular dichroism spectra of large molecules using a fragment-recombination approach

    Authors

    C. Diaz; L. Echevarria;F. E. Hernandez

    Comments

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    Abbreviated Journal Title

    Chem. Phys. Lett.

    Keywords

    FLUORESCENCE MICROSCOPY; CHIRAL MOLECULES; SPECTROSCOPY; ABSORPTION; DENSITY; EXCHANGE; Chemistry, Physical; Physics, Atomic, Molecular & Chemical

    Abstract

    Herein we report on the development of a fragment-recombination approach (FRA) that allows overcoming the computational limitations found in the ab initio calculation of the two-photon circular dichroism (TPCD) spectra of large optically active molecules. Through the comparative analysis of the corresponding theoretical TPCD spectra of the fragments and that of the entire molecule, we prove that TPCD is an additive property. We also demonstrate that the same property apply to two-photon absorption (TPA). TPCD FRA is expected to find great applications in the structural-analysis of large catalysts and polypeptides due to its reduced computational complexity, cost and time, and to reveal fingerprints in the obscure spectral region between the near and far UV. (C) 2013 Elsevier B.V. All rights reserved.

    Journal Title

    Chemical Physics Letters

    Volume

    568

    Publication Date

    1-1-2013

    Document Type

    Article

    Language

    English

    First Page

    176

    Last Page

    183

    WOS Identifier

    WOS:000318320300034

    ISSN

    0009-2614

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