Conformational Study of an Axially Chiral Salen Ligand in Solution using Two-Photon Circular Dichroism and the Fragment-Recombination Approach

    Authors

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

    Comments

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    Abbreviated Journal Title

    J. Phys. Chem. A

    Keywords

    FLUORESCENCE MICROSCOPY; AB-INITIO; ABSORPTION; DENSITY; MOLECULES; EXCHANGE; Chemistry, Physical; Physics, Atomic, Molecular & Chemical

    Abstract

    Herein we report on the conformational study of a chiral Salen ligand, AFX-155, in THF solution using two-photon absorption (TPA) and, even more importantly, two-photon circular dichroism (TPCD). The fragment-recombination approach (FRA), employed to perform computations on half-AXF-155 (AXF-169') and the center (C-AXF-155), allowed us to overcome the current computational limitations found in calculations of the TPCD spectra of large molecules. The comparative experimental theoretical analysis of AXF-155 showed that its TPA is mainly determined by AXF-169' and validated, through TPCD, the presence of the two dominant Trans_R-Intra(NHB)//Trans_R-Extra(HB) and Trans_R-Intra(NHB)//Trans_R-Extra(NHB) structure in THF with a Delta Delta propeller chirality on the diphenylamine moieties at the end of each AXF-169'. The application of FRA for the analysis of the TPCD spectra of large chiral molecules has been proven to be effective.

    Journal Title

    Journal of Physical Chemistry A

    Volume

    117

    Issue/Number

    35

    Publication Date

    1-1-2013

    Document Type

    Article

    Language

    English

    First Page

    8416

    Last Page

    8426

    WOS Identifier

    WOS:000330145200010

    ISSN

    1089-5639

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