Chemistry - A European Journal
10.1002/chem.201801158
FULL PAPER
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.0 10 M) by wavelength scanning with a Hamamatsu C11347-11
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measurement software (Hamamatsu Photonics Ltd., Shizuoka, Japan).
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The ECD spectra were measured with a Jasco 815SE spectrometer and
mm quartz cells were employed; with CH3CN and CHCl3 solutions in
concentration of about 0.0002 M. All VCD spectra were taken with a
Jasco FVS6000 FTIR spectrometer equipped with a VCD module,
comprised of a wire-grid linear polarizer, a ZnSe Photo Elastic Modulator
2
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PEM) to produce 50 kHz modulated circularly polarized radiation over a
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15298-15302.
rather wide range (from 3000 to 800 cm ) and a liquid N2-cooled MCT
detector. The spectra were taken for CCl4 and CDCl3 solutions in the
range 0.05-0.1 M, in 200 mm BaF2 cells. 2000 to 6000 scans were
collected for each spectra and subtraction of VA and VCD spectra of the
solvent were performed.
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[
The CPL and Fluorescence spectra were taken on
a home-built
apparatus described in refs. 42, 43 and 6c, with excitation radiation
brought to the sample through an optical fiber filled with water from a
commercial Jasco FP8200 fluorimeter; the latter served also to check
fluorescence and excitation spectra. The same solution employed in ECD
measurements were used here in 10 mm x 2 mm fluorescence quartz
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nm resolution, 2.5 nm sec . Conditions: 30 nm min scanning speed
and 12 nm emission bandpass.
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Supporting Information
3
Figure S1. CV pattern of BT-DTP moiety, in CH CN + 0.1 M
TBAPF6, on GC electrode, at 0.2 V/s (thick lines) or 2 V/s (thin
lines) scan rate.
Figure S2. Comparison of experimental and calculated VCD
spectra for the statistical average and for single conformer
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B3LYP/TZVP).
Figure S3. Comparison of experimental and calculated ECD (top)
and UV (bottom) (CAM-B3LYP/TZVP).
Figure S4. Calculated (CAM-B3LYP/TZVP) MOs involved in the
first two electronic transitions of compounds 2 and 3.
1
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We thank Professor Francesco Sannicolò (University of
Milano and Laboratori Alchemia S.r.l.) for fruitful
discussion and suggestions.
The inherent chirality research of P.R. Mussini and S.
Arnaboldi is presently supported by Fondazione Cariplo and
Regione Lombardia (2016-0923 RST Avviso congiunto FC-
RL Sottomisura B) rafforzamento (Enhancing VINCE
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LISA grant “ChirConj”.
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[
Keywords: Inherent Chirality, Electronic Circular Dichroism
(
ECD), Circularly Polarized Luminescence (CPL), Vibrational
Circular Dichroism (VCD), Density Functional Theory (DFT)
Calculations, Vibrational and Electronic Excitons.
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Li, RSC Adv. 2015, 5, 2147-2154.
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