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

Frédéric Gendron; Barry Moore; Olivier Cador; Fabrice Pointillart; Jochen Autschbach; Boris Le Guennic

doi:10.1021/acs.jctc.9b00286

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

Frédéric Gendron
, Barry Moore
, Olivier Cador
, Fabrice Pointillart
, Jochen Autschbach
, Boris Le Guennic

Chemistry

Université de Rennes
SUNY Buffalo

Research output: Contribution to journal › Article › peer-review

48 Scopus citations

Abstract

Complete and restricted active space self-consistent field (CAS-/RAS-SCF) wave function 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 [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 spin-forbidden transitions of both a transition metal and a lanthanide complex.

Original language	English
Pages (from-to)	4140-4155
Number of pages	16
Journal	Journal of Chemical Theory and Computation
Volume	15
Issue number	7
DOIs	https://doi.org/10.1021/acs.jctc.9b00286
State	Published - Jul 9 2019

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10.1021/acs.jctc.9b00286

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@article{02462dec40e24e2784d78a7e5777e76b,

title = "Ab Initio Study of Circular Dichroism and Circularly Polarized Luminescence of Spin-Allowed and Spin-Forbidden Transitions: From Organic Ketones to Lanthanide Complexes",

abstract = "Complete and restricted active space self-consistent field (CAS-/RAS-SCF) wave function 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 [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 spin-forbidden transitions of both a transition metal and a lanthanide complex.",

author = "Fr{\'e}d{\'e}ric Gendron and Barry Moore and Olivier Cador and Fabrice Pointillart and Jochen Autschbach and \{Le Guennic\}, Boris",

note = "Publisher Copyright: {\textcopyright} 2019 American Chemical Society.",

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doi = "10.1021/acs.jctc.9b00286",

language = "English",

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Gendron, F, Moore, B, Cador, O, Pointillart, F, Autschbach, J & Le Guennic, B 2019, 'Ab Initio Study of Circular Dichroism and Circularly Polarized Luminescence of Spin-Allowed and Spin-Forbidden Transitions: From Organic Ketones to Lanthanide Complexes', Journal of Chemical Theory and Computation, vol. 15, no. 7, pp. 4140-4155. https://doi.org/10.1021/acs.jctc.9b00286

Ab Initio Study of Circular Dichroism and Circularly Polarized Luminescence of Spin-Allowed and Spin-Forbidden Transitions: From Organic Ketones to Lanthanide Complexes. / Gendron, Frédéric; Moore, Barry; Cador, Olivier et al.
In: Journal of Chemical Theory and Computation, Vol. 15, No. 7, 09.07.2019, p. 4140-4155.

Research output: Contribution to journal › Article › peer-review

TY - JOUR

T1 - Ab Initio Study of Circular Dichroism and Circularly Polarized Luminescence of Spin-Allowed and Spin-Forbidden Transitions

T2 - From Organic Ketones to Lanthanide Complexes

AU - Gendron, Frédéric

AU - Moore, Barry

AU - Cador, Olivier

AU - Pointillart, Fabrice

AU - Autschbach, Jochen

AU - Le Guennic, Boris

PY - 2019/7/9

Y1 - 2019/7/9

N2 - Complete and restricted active space self-consistent field (CAS-/RAS-SCF) wave function 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 [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 spin-forbidden transitions of both a transition metal and a lanthanide complex.

AB - Complete and restricted active space self-consistent field (CAS-/RAS-SCF) wave function 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 [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 spin-forbidden transitions of both a transition metal and a lanthanide complex.

UR - https://www.scopus.com/pages/publications/85068007107

U2 - 10.1021/acs.jctc.9b00286

DO - 10.1021/acs.jctc.9b00286

M3 - Article

C2 - 31125219

AN - SCOPUS:85068007107

SN - 1549-9618

VL - 15

SP - 4140

EP - 4155

JO - Journal of Chemical Theory and Computation

JF - Journal of Chemical Theory and Computation

IS - 7

ER -

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

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