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Open AccessArticle

Evaluation of Molecular Polarizability and of Intensity Carrying Modes Contributions in Circular Dichroism Spectroscopies

1
Politecnico di Milano, Dipartimento di Chimica, Materiali e Ingegneria Chimica, Piazza Leonardo da Vinci 32, 20133 Milano, Italy
2
Dipartimento di Medicina Molecolare e Traslazionale, Università di Brescia, Viale Europa 11, 25123 Brescia, Italy
3
Consiglio Nazionale delle Ricerche-I.N.O. c/o CSMT via Branze, 45, 25123 Brescia, Italy
4
Politecnico di Milano, Dipartimento di Fisica, Piazza Leonardo da Vinci 32, 20133 Milano, Italy
*
Author to whom correspondence should be addressed.
Appl. Sci. 2019, 9(21), 4691; https://doi.org/10.3390/app9214691
Received: 12 October 2019 / Revised: 28 October 2019 / Accepted: 30 October 2019 / Published: 4 November 2019
(This article belongs to the Section Chemistry)
We re-examine the theory of electronic and vibrational circular dichroism spectroscopy in terms of the formalism of frequency-dependent molecular polarizabilities. We show the link between Fermi’s gold rule in circular dichroism and the trace of the complex electric dipole–magnetic dipole polarizability. We introduce the C++ code polar to compute the molecular polarizability complex tensors from quantum chemistry outputs, thus simulating straightforwardly UV-visible absorption (UV-Vis)/electronic circular dichroism (ECD) spectra, and infrared (IR)/vibrational circular dichroism (VCD) spectra. We validate the theory and the code by referring to literature data of a large group of chiral molecules, showing the remarkable accuracy of density functional theory (DFT) methods. We anticipate the application of this methodology to the interpretation of vibrational spectra in various measurement conditions, even in presence of metal surfaces with plasmonic properties. Our theoretical developments aim, in the long run, at embedding the quantum-mechanical details of the chiroptical spectroscopic response of a molecule into the simulation of the electromagnetic field distribution at the surface of plasmonic devices. Such simulations are also instrumental to the interpretation of the experimental spectra measured from devices designed to enhance chiroptical interactions by the surface plasmon resonance of metal nanostructures. View Full-Text
Keywords: computational molecular spectroscopy; density functional theory; VCD intensity; dissymmetry factor g(ω); Intensity Carrying Modes (ICM) computational molecular spectroscopy; density functional theory; VCD intensity; dissymmetry factor g(ω); Intensity Carrying Modes (ICM)
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Figure 1

  • Externally hosted supplementary file 1
    Doi: 10.5281/zenodo.3483499
    Description: IR Intensity Carrying Modes of 1S-Fenchone, 1S-Camphor, 1S-Methylenefenchone, 1S-Methylenecamphor
  • Externally hosted supplementary file 2
    Doi: 10.5281/zenodo.3483550
    Description: VCD Intensity Carrying Modes of 1S-Fenchone, 1S-Camphor, 1S-Methylenefenchone, 1S-Methylenecamphor
MDPI and ACS Style

Zanchi, C.; Longhi, G.; Abbate, S.; Pellegrini, G.; Biagioni, P.; Tommasini, M. Evaluation of Molecular Polarizability and of Intensity Carrying Modes Contributions in Circular Dichroism Spectroscopies. Appl. Sci. 2019, 9, 4691.

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