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Molecules
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Theoretical Excited-State Chemistry: New Developments and Cutting-Edge Applications
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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 "Computational and Theoretical Chemistry".

Deadline for manuscript submissions: closed (31 March 2019) | Viewed by 20412

Special Issue Editors

Prof. Dr. Lluís Blancafort

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

E-Mail Website
Guest Editor
Institut de Química Computacional i Catàlisi and Departament de Química, Universitat de Girona, Facultat de Ciències, C/M. Aurèlia Campmany 69, 17003 Girona, Spain
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 submissions that pass pre-check are 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 semimonthly 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 2700 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 (4 papers)

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Research

19 pages, 3720 KiB  
Article
Simulated and Experimental Time-Resolved Photoelectron Spectra of the Intersystem Crossing Dynamics in 2-Thiouracil
by Sebastian Mai, Abed Mohamadzade, Philipp Marquetand, Leticia González and Susanne Ullrich
Molecules 2018, 23(11), 2836; https://doi.org/10.3390/molecules23112836 - 1 Nov 2018
Cited by 26 | Viewed by 5222
Abstract
We report time-dependent photoelectron spectra recorded with a single-photon ionization setup and extensive simulations of the same spectra for the excited-state dynamics of 2-thiouracil (2TU) in the gas phase. We find that single-photon ionization produces very similar results as two-photon ionization, showing that [...] Read more.
We report time-dependent photoelectron spectra recorded with a single-photon ionization setup and extensive simulations of the same spectra for the excited-state dynamics of 2-thiouracil (2TU) in the gas phase. We find that single-photon ionization produces very similar results as two-photon ionization, showing that the probe process does not have a strong influence on the measured dynamics. The good agreement between the single-photon ionization experiments and the simulations shows that the norms of Dyson orbitals allow for qualitatively describing the ionization probabilities of 2TU. This reasonable performance of Dyson norms is attributed to the particular electronic structure of 2TU, where all important neutral and ionic states involve similar orbital transitions and thus the shape of the Dyson orbitals do not strongly depend on the initial neutral and final ionic state. We argue that similar situations should also occur in other biologically relevant thio-nucleobases, and that the time-resolved photoelectron spectra of these bases could therefore be adequately modeled with the techniques employed here. Full article
(This article belongs to the Special Issue Theoretical Excited-State Chemistry: New Developments and Cutting-Edge Applications)
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14 pages, 2700 KiB  
Article
Density Functional Theory Applied to Excited State Intramolecular Proton Transfer in Imidazole-, Oxazole-, and Thiazole-Based Systems
by Fabricio De Carvalho, Maurício D. Coutinho Neto, Fernando H. Bartoloni and Paula Homem-de-Mello
Molecules 2018, 23(5), 1231; https://doi.org/10.3390/molecules23051231 - 21 May 2018
Cited by 15 | Viewed by 4710
Abstract
Excited state intramolecular proton transfer (ESIPT) is a photoinduced process strongly associated to hydrogen bonding within a molecular framework. In this manuscript, we computed potential energy data using Time Dependent Density Functional Theory (TDDFT) for triphenyl-substituted heterocycles, which evidenced an energetically favorable proton [...] Read more.
Excited state intramolecular proton transfer (ESIPT) is a photoinduced process strongly associated to hydrogen bonding within a molecular framework. In this manuscript, we computed potential energy data using Time Dependent Density Functional Theory (TDDFT) for triphenyl-substituted heterocycles, which evidenced an energetically favorable proton transfer on the excited state (i.e., ESIPT) but not on the ground state. Moreover, we describe how changes on heterocyclic functionalities, based on imidazole, oxazole, and thiazole systems, affect the ESIPT process that converts an enolic species to a ketonic one through photon-induced proton transfer. Structural and photophysical data were obtained theoretically by means of density functional theory (DFT) calculations and contrasted for the three heterocyclics. Different functionals were used, but B3LYP was the one that adequately predicted absorption data. It was observed that the intramolecular hydrogen bond is strengthened in the excited state, supporting the occurrence of ESIPT. Finally, it was observed that, with the formation of the excited state, there is a decrease in electronic density at the oxygen atom that acts as proton donor, while there is a substantial increase in the corresponding density at the nitrogen atom that serves as proton acceptor, thus, indicating that proton transfer is indeed favored after photon absorption. Full article
(This article belongs to the Special Issue Theoretical Excited-State Chemistry: New Developments and Cutting-Edge Applications)
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2272 KiB  
Article
A Theoretical Study of the N to O Linkage Photoisomerization Efficiency in a Series of Ruthenium Mononitrosyl Complexes
by Juan Sanz García, Francesco Talotta, Fabienne Alary, Isabelle M. Dixon, Jean-Louis Heully and Martial Boggio-Pasqua
Molecules 2017, 22(10), 1667; https://doi.org/10.3390/molecules22101667 - 6 Oct 2017
Cited by 8 | Viewed by 5208
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
(This article belongs to the Special Issue Theoretical Excited-State Chemistry: New Developments and Cutting-Edge Applications)
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1405 KiB  
Article
Nonempirical Simulations of Inhomogeneous Broadening of Electronic Transitions in Solution: Predicting Band Shapes in One- and Two-Photon Absorption Spectra of Chalcones
by Joanna Bednarska, Robert Zaleśny, Guangjun Tian, Natarajan Arul Murugan, Hans Ågren and Wojciech Bartkowiak
Molecules 2017, 22(10), 1643; https://doi.org/10.3390/molecules22101643 - 30 Sep 2017
Cited by 16 | Viewed by 4720
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
(This article belongs to the Special Issue Theoretical Excited-State Chemistry: New Developments and Cutting-Edge Applications)
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