EXAT: EXcitonic analysis tool

Jurinovich, Sandro; Cupellini, Lorenzo; Guido, Ciro A.; Mennucci, Benedetta

doi:10.1002/jcc.25118

Cited by 49 publications

(60 citation statements)

References 62 publications

(118 reference statements)

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“…58 EXAT employs a fragmentation procedure where the excitonic Hamiltonian, built using TDCAM-B3LYP-computed transition densities and energies, is explicitly solved. 48a,59 Only the electricdipole/electric-dipole coupling was considered for comparison with the exciton chirality method where the intrinsic magnetic-dipole is usually neglected; however, we verified that the magnetic/electric coupling did not affect the sign of the ECD couplet.…”

Section: ■ Materials and Methodsmentioning

confidence: 99%

Synthesis, X-ray, and Spectroscopic Study of Dissymmetric Tetrahedral Zinc(II) Complexes from Chiral Schiff Base Naphthaldiminate Ligands with Apparent Exception to the ECD Exciton Chirality

et al. 2016

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Bidentate enantiopure Schiff base ligands, (R or S)-N-1-(Ar)ethyl-2-oxo-1-naphthaldiminate (R- or S-N^O), diastereoselectively provide Λ- or Δ-chiral-at-metal four-coordinated Zn(R- or S-N^O)2 {Ar = C6H5; Zn-1R or Zn-1S and p-C6H4OMe; Zn-2R or Zn-2S}. Two R- or S-N^O-chelate ligands coordinate to the zinc(II) in a tetrahedral mode and induce Λ- or Δ-configuration at the zinc metal center. In the solid state, the R- or S-ligand diastereoselectively gives Λ- or Δ-Zn configuration, respectively, and forms enantiopure crystals. Single crystal structure determinations show two symmetry-independent molecules (A and B) in each asymmetric unit to give Z' = 2 structures. Electronic circular dichroism (ECD) spectra show the expected mirror image relationship resulting from diastereomeric excess toward the Λ-Zn for R-ligands and Δ-Zn for S-ligands in solution. ECD spectra are well reproduced by TDDFT calculations, while the application of the exciton chirality method, in the common point-dipole approximation, predicts the wrong sign for the long-wavelength couplet. A dynamic diastereomeric equilibrium (Λ vs Δ) prevails for both R- and S-ligand-metal complexes in solution, respectively, evidenced by (1)H NMR spectroscopy. Variable temperature (1)H NMR spectra show a temperature-dependent shift of the diastereomeric equilibrium and confirm Δ-Zn configuration (for S-ligand) to be the most stable one and favored at low temperature. DSC analyses provide quantitative diastereomeric excess in the solid state for Zn-2R and Zn-2S, which is comparable to the results of solution studies.

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Section: ■ Materials and Methodsmentioning

confidence: 99%

Synthesis, X-ray, and Spectroscopic Study of Dissymmetric Tetrahedral Zinc(II) Complexes from Chiral Schiff Base Naphthaldiminate Ligands with Apparent Exception to the ECD Exciton Chirality

et al. 2016

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“…All calculations were performed using the development version of Gaussian program . Excitonic analysis was conducted by originally developed program combined with the EXcitonic Analysis Tool (EXAT) …”

Section: Methodsmentioning

confidence: 99%

Frenkel‐exciton decomposition analysis of circular dichroism and circularly polarized luminescence for multichromophoric systems

et al. 2018

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Recently, a method to calculate the absorption and circular dichroism (CD) spectra based on the exciton coupling has been developed. In this work, the method was utilized for the decomposition of the CD and circularly polarized luminescence (CPL) spectra of a multichromophoric system into chromophore contributions for recently developed through-space conjugated oligomers. The method which has been implemented using rotatory strength in the velocity form and therefore it is gauge-invariant, enables us to evaluate the contribution from each chromophoric unit and locally excited state to the CD and CPL spectra of the total system. The excitonic calculations suitably reproduce the full calculations of the system, as well as the experimental results. We demonstrate that the interactions between electric transition dipole moments of adjacent chromophoric units are crucial in the CD and CPL spectra of the multichromophoric systems, while the interactions between electric and magnetic transition dipole moments are not negligible. © 2018 Wiley Periodicals, Inc.

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“…For more resolution, the transition electronic density itself can be used, yielding costly but exact Coulombic exciton coupling. Additional correction can be included, for example, by including the dielectric response of the environment as a polarizable continuum model as is done in the EXcitonic Analysis Tool (EXAT) …”

Section: Featuresmentioning

confidence: 99%

fromage: A library for the study of molecular crystal excited states at the aggregate scale

et al. 2020

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The study of photoexcitations in molecular aggregates faces the twofold problem of the increased computational cost associated with excited states and the complexity of the interactions among the constituent monomers. A mechanistic investigation of these processes requires the analysis of the intermolecular interactions, the effect of the environment, and 3D arrangements or crystal packing on the excited states. A considerable number of techniques have been tailored to navigate these obstacles; however, they are usually restricted to in‐house codes and thus require a disproportionate effort to adopt by researchers approaching the field. Herein, we present the FRamewOrk for Molecular AGgregate Excitations (fromage), which implements a collection of such techniques in a Python library complemented with ready‐to‐use scripts. The program structure is presented and the principal features available to the user are described: geometrical analysis, exciton characterization, and a variety of ONIOM schemes. Each is illustrated by examples of diverse organic molecules in condensed phase settings. The program is available at https://github.com/Crespo-Otero-group/fromage.

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EXAT: EXcitonic analysis tool

Cited by 49 publications

References 62 publications

Synthesis, X-ray, and Spectroscopic Study of Dissymmetric Tetrahedral Zinc(II) Complexes from Chiral Schiff Base Naphthaldiminate Ligands with Apparent Exception to the ECD Exciton Chirality

Synthesis, X-ray, and Spectroscopic Study of Dissymmetric Tetrahedral Zinc(II) Complexes from Chiral Schiff Base Naphthaldiminate Ligands with Apparent Exception to the ECD Exciton Chirality

Frenkel‐exciton decomposition analysis of circular dichroism and circularly polarized luminescence for multichromophoric systems

fromage: A library for the study of molecular crystal excited states at the aggregate scale

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