scholarly journals Ab Initio Study of Circular Dichroism and Circularly Polarized Luminescence of Spin-Allowed and Spin-Forbidden Transitions: From Organic Ketones to Lanthanide Complexes

2019 ◽  
Vol 15 (7) ◽  
pp. 4140-4155 ◽  
Author(s):  
Frédéric Gendron ◽  
Barry Moore II ◽  
Olivier Cador ◽  
Fabrice Pointillart ◽  
Jochen Autschbach ◽  
...  
Keyword(s):  
Circular Dichroism ◽  
Ab Initio ◽  
Lanthanide Complexes ◽  
Ab Initio Study ◽  
Circularly Polarized ◽  
Circularly Polarized Luminescence ◽  
Forbidden Transitions ◽  
Polarized Luminescence ◽  
Circular Dichroïsm

scholarly journals Ab-Initio Study of Circular Dichroism and Circularly Polarized Luminescence of Spin-allowed and Spin-forbidden Transitions: From Organic Ketones to Lanthanide Complexes

2019 ◽  
Author(s):  
Frédéric GENDRON ◽  
Barry Moore II ◽  
Olivier Cador ◽  
Fabrice Pointillart ◽  
Jochen Autschbach ◽  
...  
Keyword(s):  
Circular Dichroism ◽  
Ab Initio ◽  
Density Functional ◽  
Lanthanide Complex ◽  
Circularly Polarized ◽  
Circularly Polarized Luminescence ◽  
Forbidden Transitions ◽  
Polarized Luminescence ◽  
Self Consistent Field ◽  
Circular Dichroïsm

<div><div><div><p>Complete and restricted active space self-consistent field (CAS-/RAS-SCF) wavefunction methods are applied for the calculation of circular dichroism (CD) and circularly polarized luminescence (CPL) of a series of molecules comprising four organic ketones, the chiral Cobalt(III) complex Λ-[Co(en)3]3+ and the Europium(III) complex [Eu(DPA)3]3–. The ab-initio results are in good agreement with the experimental data and previous results obtained with Kohn-Sham density functional theory in the case of the spin-allowed transitions. CD and CPL properties are calculated ab-initio for the first time for the spin-forbidden transitions of both a transition metal and a lanthanide complex.</p></div></div></div>

scholarly journals Ab-Initio Study of Circular Dichroism and Circularly Polarized Luminescence of Spin-allowed and Spin-forbidden Transitions: From Organic Ketones to Lanthanide Complexes

2019 ◽  
Author(s):  
Frédéric GENDRON ◽  
Barry Moore II ◽  
Olivier Cador ◽  
Fabrice Pointillart ◽  
Jochen Autschbach ◽  
...  
Keyword(s):  
Circular Dichroism ◽  
Ab Initio ◽  
Density Functional ◽  
Lanthanide Complex ◽  
Circularly Polarized ◽  
Circularly Polarized Luminescence ◽  
Forbidden Transitions ◽  
Polarized Luminescence ◽  
Self Consistent Field ◽  
Circular Dichroïsm

<div><div><div><p>Complete and restricted active space self-consistent field (CAS-/RAS-SCF) wavefunction methods are applied for the calculation of circular dichroism (CD) and circularly polarized luminescence (CPL) of a series of molecules comprising four organic ketones, the chiral Cobalt(III) complex Λ-[Co(en)3]3+ and the Europium(III) complex [Eu(DPA)3]3–. The ab-initio results are in good agreement with the experimental data and previous results obtained with Kohn-Sham density functional theory in the case of the spin-allowed transitions. CD and CPL properties are calculated ab-initio for the first time for the spin-forbidden transitions of both a transition metal and a lanthanide complex.</p></div></div></div>

scholarly journals Questions of Mirror Symmetry at the Photoexcited and Ground States of Non-Rigid Luminophores Raised by Circularly Polarized Luminescence and Circular Dichroism Spectroscopy: Part 1. Oligofluorenes, Oligophenylenes, Binaphthyls and Fused Aromatics

Molecules ◽  
2018 ◽  
Vol 23 (10) ◽  
pp. 2606 ◽  
Author(s):  
Michiya Fujiki ◽  
Julian Koe ◽  
Takashi Mori ◽  
Yoshihiro Kimura
Keyword(s):  
Circular Dichroism ◽  
Mirror Symmetry ◽  
Neutral Current ◽  
Visible Region ◽  
Cd Spectroscopy ◽  
Mirror Image ◽  
Circularly Polarized ◽  
Circularly Polarized Luminescence ◽  
Polarized Luminescence ◽  
Circular Dichroïsm

We report experimental tests of whether non-rigid, π-conjugated luminophores in the photoexcited (S1) and ground (S0) states dissolved in achiral liquids are mirror symmetrical by means of circularly polarized luminescence (CPL) and circular dichroism (CD) spectroscopy. Herein, we chose ten oligofluorenes, eleven linear/cyclic oligo-p-arylenes, three binaphthyls and five fused aromatics, substituted with alkyl, alkoxy, phenyl and phenylethynyl groups and also with no substituents. Without exception, all these non-rigid luminophores showed negative-sign CPL signals in the UV-visible region, suggesting temporal generation of energetically non-equivalent non-mirror image structures as far-from equilibrium open-flow systems at the S1 state. For comparison, unsubstituted naphthalene, anthracene, tetracene and pyrene, which are achiral, rigid, planar luminophores, did not obviously show CPL/CD signals. However, camphor, which is a rigid chiral luminophore, showed mirror-image CPL/CD signals. The dissymmetry ratio of CPL (glum) for the oligofluorenes increased discontinuously, ranging from ≈ −(0.2 to 2.0) × 10−3, when the viscosity of the liquids increased. When the fluorene ring number increased, the glum value extrapolated at [η] = 0 reached −0.8 × 10−3 at 420 nm, leading to (–)-CPL signals predicted in the vacuum state. Our comprehensive CPL and CD study should provide a possible answer to the molecular parity violation hypothesis arising due to the weak neutral current mediated by the Z0-boson.

Sign inversion of circularly polarized luminescence by geometry manipulation of four naphthalene units introduced into a tartaric acid scaffold

2014 ◽  
Vol 50 (85) ◽  
pp. 12836-12839 ◽  
Author(s):  
Tomoyuki Amako ◽  
Kazuki Nakabayashi ◽  
Tadashi Mori ◽  
Yoshihisa Inoue ◽  
Michiya Fujiki ◽  
...  
Keyword(s):  
Circular Dichroism ◽  
Tartaric Acid ◽  
Circularly Polarized ◽  
Sign Inversion ◽  
Circularly Polarized Luminescence ◽  
Polarized Luminescence ◽  
Circular Dichroïsm

Tethering four 1- vs. 2-naphthyls to the same chiral scaffold derived from tartaric acid led to oppositely signed circularly polarized luminescence and circular dichroism.

scholarly journals Ligand Induced Circular Dichroism and Circularly Polarized Luminescence in CdSe Quantum Dots

ACS Nano ◽  
2013 ◽  
Vol 7 (12) ◽  
pp. 11094-11102 ◽  
Author(s):  
Urice Tohgha ◽  
Kirandeep K. Deol ◽  
Ashlin G. Porter ◽  
Samuel G. Bartko ◽  
Jung Kyu Choi ◽  
...  
Keyword(s):  
Quantum Dots ◽  
Circular Dichroism ◽  
Cdse Quantum Dots ◽  
Induced Circular Dichroism ◽  
Circularly Polarized ◽  
Circularly Polarized Luminescence ◽  
Polarized Luminescence ◽  
Circular Dichroïsm

The synthesis of chiral triphenylpyrrole derivatives and their aggregation-induced emission enhancement, aggregation-induced circular dichroism and helical self-assembly

RSC Advances ◽  
2016 ◽  
Vol 6 (28) ◽  
pp. 23420-23427 ◽  
Author(s):  
Kaichang Liang ◽  
Lichao Dong ◽  
Na Jin ◽  
Didi Chen ◽  
Xiao Feng ◽  
...  
Keyword(s):  
Circular Dichroism ◽  
Self Assembly ◽  
Induced Circular Dichroism ◽  
Circularly Polarized ◽  
Aggregation Induced Emission ◽  
Self Assembling ◽  
Emission Enhancement ◽  
Circularly Polarized Luminescence ◽  
Polarized Luminescence ◽  
Circular Dichroïsm

AIEE-active chiral triphenylpyrrole derivatives possess aggregation-induced circular dichroism and circularly polarized luminescence features with self-assembling helical nanofibers.

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