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Special Issue "Theoretical Excited-State Chemistry: New Developments and Cutting-Edge Applications"

A special issue of Molecules (ISSN 1420-3049). This special issue belongs to the section "Theoretical Chemistry".

Deadline for manuscript submissions: closed (10 September 2017)

Special Issue Editors

Guest Editor
Prof. Dr. Lluís Blancafort

Institut de Química Computacional i Catàlisi and Departament de Química, Universitat de Girona, Facultat de Ciències, C/M. Aurèlia Campmany 69, 17003 Girona, Spain
Website | E-Mail
Interests: computational photochemistry; excited-state reactivity; photostability; dynamics; conical intersections
Guest Editor
Dr. Annapaola Migani

Catalan Institute of Nanoscience and Nanotechnology (ICN2), CSIC and The Barcelona Institute of Science and Technology, Campus UAB, Bellaterra, E-08193 Barcelona, Spain
Website | E-Mail
Interests: excited states; heterogeneous (photo-)catalysis; reaction mechanisms; level alignment; titania; ceria; materials science; nanomaterials

Special Issue Information

Dear Colleagues,

Chemical excited states are at the basis of new developments such as luminescent devices, fluorescence markers, energy generating and converting materials or photochemical synthetic methods, and they play a key role in biological contexts such as photosynthesis, photoactive proteins, or the reaction of DNA with light. They are also very challenging from the point of view of theory. In this Special Issue, we aim to provide a broad overview of the state of the art covering both applications and method development. This includes applications such as excited states of biomolecules, fluorescent markers, luminescent molecules and materials, photocatalysis, aggregation-induced emission, solar cell components and others, and methodological issues related with the description of excited states, their potential energy surfaces and dynamics. We hope that the forthcoming Issue will set the stage for new developments and open new perspectives in the field.

Prof. Dr. Lluís Blancafort
Dr. Annapaola Migani
Guest Editors

Manuscript Submission Information

Manuscripts should be submitted online at www.mdpi.com by registering and logging in to this website. Once you are registered, click here to go to the submission form. Manuscripts can be submitted until the deadline. All papers will be peer-reviewed. Accepted papers will be published continuously in the journal (as soon as accepted) and will be listed together on the special issue website. Research articles, review articles as well as short communications are invited. For planned papers, a title and short abstract (about 100 words) can be sent to the Editorial Office for announcement on this website.

Submitted manuscripts should not have been published previously, nor be under consideration for publication elsewhere (except conference proceedings papers). All manuscripts are thoroughly refereed through a single-blind peer-review process. A guide for authors and other relevant information for submission of manuscripts is available on the Instructions for Authors page. Molecules is an international peer-reviewed open access monthly journal published by MDPI.

Please visit the Instructions for Authors page before submitting a manuscript. The Article Processing Charge (APC) for publication in this open access journal is 1800 CHF (Swiss Francs). Submitted papers should be well formatted and use good English. Authors may use MDPI's English editing service prior to publication or during author revisions.

Keywords

  • Photochemistry and photophysics
  • Excited-state dynamics
  • Methodological developments
  • Conical intersections
  • Aggregation-induced emission
  • Biomolecules
  • Fluorescent markers
  • Photocatalysis
  • Luminescent molecules and materials
  • Solar cell components

Published Papers (2 papers)

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Research

Open AccessArticle A Theoretical Study of the N to O Linkage Photoisomerization Efficiency in a Series of Ruthenium Mononitrosyl Complexes
Molecules 2017, 22(10), 1667; doi:10.3390/molecules22101667
Received: 8 September 2017 / Revised: 29 September 2017 / Accepted: 3 October 2017 / Published: 6 October 2017
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Abstract
Ruthenium nitrosyl complexes are fascinating versatile photoactive molecules that can either undergo NO linkage photoisomerization or NO photorelease. The photochromic response of three ruthenium mononitrosyl complexes, trans-[RuCl(NO)(py)4]2+, trans-[RuBr(NO)(py)4]2+, and trans-(Cl,Cl)[RuCl2(NO)(tpy)]
[...] Read more.
Ruthenium nitrosyl complexes are fascinating versatile photoactive molecules that can either undergo NO linkage photoisomerization or NO photorelease. The photochromic response of three ruthenium mononitrosyl complexes, trans-[RuCl(NO)(py)4]2+, trans-[RuBr(NO)(py)4]2+, and trans-(Cl,Cl)[RuCl2(NO)(tpy)]+, has been investigated using density functional theory and time-dependent density functional theory. The N to O photoisomerization pathways and absorption properties of the various stable and metastable species have been computed, providing a simple rationalization of the photoconversion trend in this series of complexes. The dramatic decrease of the N to O photoisomerization efficiency going from the first to the last complex is mainly attributed to an increase of the photoproduct absorption at the irradiation wavelength, rather than a change in the photoisomerization pathways. Full article
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Open AccessArticle Nonempirical Simulations of Inhomogeneous Broadening of Electronic Transitions in Solution: Predicting Band Shapes in One- and Two-Photon Absorption Spectra of Chalcones
Molecules 2017, 22(10), 1643; doi:10.3390/molecules22101643
Received: 17 August 2017 / Revised: 20 September 2017 / Accepted: 21 September 2017 / Published: 30 September 2017
PDF Full-text (1405 KB) | HTML Full-text | XML Full-text
Abstract
We have examined several approaches relying on the Polarizable Embedding (PE) scheme to predict optical band shapes for two chalcone molecules in methanol solution. The PE-TDDFT and PERI-CC2 methods were combined with molecular dynamics simulations, where the solute geometry was kept either as
[...] Read more.
We have examined several approaches relying on the Polarizable Embedding (PE) scheme to predict optical band shapes for two chalcone molecules in methanol solution. The PE-TDDFT and PERI-CC2 methods were combined with molecular dynamics simulations, where the solute geometry was kept either as rigid, flexible or partly-flexible (restrained) body. The first approach, termed RBMD-PE-TDDFT, was employed to estimate the inhomogeneous broadening for subsequent convolution with the vibrationally-resolved spectra of the molecule in solution determined quantum-mechanically (QM). As demonstrated, the RBMD-PE-TDDFT/QM-PCM approach delivers accurate band widths, also reproducing their correct asymmetric shapes. Further refinement can be obtained by the estimation of the inhomogeneous broadening using the RBMD-PERI-CC2 method. On the other hand, the remaining two approaches (FBMD-PE-TDDFT and ResBMD-PE-TDDFT), which lack quantum-mechanical treatment of molecular vibrations, lead to underestimated band widths. In this study, we also proposed a simple strategy regarding the rapid selection of the exchange-correlation functional for the simulations of vibrationally-resolved one- and two-photon absorption spectra based on two easy-to-compute metrics. Full article
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