Journal
JOURNAL OF PHYSICAL CHEMISTRY A
Volume 117, Issue 35, Pages 8416-8426Publisher
AMER CHEMICAL SOC
DOI: 10.1021/jp4065714
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Funding
- National Science Foundation [CHE-0832622]
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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.
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