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Localized and Excimer Triplet Electronic States of Naphthalene Dimers: A Computational Study.
Molecules
January 2025
Istituto di Biostrutture e Bioimmagini-CNR (IBB-CNR), Via De Amicis 95, I-80145 Napoli, Italy.
We perform DFT calculations with different hybrid (ωB97X-D and M05-2X) and double hybrid (B2PLYP-D3 and ωB2PLYP) functionals to characterize the lowest energy triplet excited states of naphthalene monomer and dimers in different stacking arrangements and to simulate their absorption spectra. We show that both excimer and localized triplet minima exist. In the former, the spin density is delocalized over the two monomers, adopting a face-to-face arrangement with a short inter-molecular distance.
View Article and Find Full Text PDFVibronic Effects Analysis of the Substituent Effect on the Spectral Properties of the EMI and CPL of Three [7]Helicene Derivatives.
Molecules
December 2024
School of Physics and Optoelectronics Engineering, Ludong University, Yantai 264005, China.
The substituent effect has a significant influence on the optical properties of spectral shape, width, and wavelength, and the intensities of the maximum peaks of emission (EMI) and circularly polarized luminescence (CPL). In this work, we conducted a systematic theoretical study to investigate how substituents alter the optical response in the EMI and CPL spectra of three [7]helicene derivatives at the vibronic level. To incorporate the vibronic effect, a state-of-the-art time-dependent (TD) method was used to achieve the fully converged spectra.
View Article and Find Full Text PDFCharge Transfer-Induced Weakening of Vibronic Coupling for Single Terrylene Molecules Adsorbed onto Hexagonal Boron Nitride.
J Phys Chem Lett
January 2025
Huygens-Kamerlingh Onnes Laboratory, Niels Bohrweg 2, 2333 CA Leiden, The Netherlands.
Fluorescence spectra of single terrylene molecules adsorbed on hexagonal boron nitride flakes were recorded at cryogenic temperatures. The pure electronic transitions of terrylene molecules are spread over a broad energy scale from 570 to 610 nm. Surprisingly, peaks in the vibrationally resolved fluorescence spectrum show intensity variations of ≤20-fold between molecules.
View Article and Find Full Text PDFWhere do the pyrene molecules reside within the surface active ionic liquid micelles in presence of sodium alginate?
Spectrochim Acta A Mol Biomol Spectrosc
March 2025
Department of Chemistry, Presidency University, Kolkata 700073, India. Electronic address:
Pyrene fluorescence in aqueous solutions of two surface active ionic liquids, namely, 1-decyl-3-methylimidazolium chloride, and 1-hexadecyl-3-methylimidazolium chloride was investigated in presence of a biopolymer sodium alginate. The principal objective of this study was to explore the influence of the length of the hydrocarbon tails of these surface active ionic liquids on the possible location of the probe (pyrene) molecules in presence of the additive. While an abrupt decrease in the values of the ratio of the intensity of the first vibronic band to that of the third band of pyrene emission spectrum with concentration was observed for 1-hexadecyl-3-methylimidazolium chloride in presence of sodium alginate like the polymer-free case reported earlier, there was a peculiar reversal for 1-decyl-3-methylimidazolium chloride + sodium alginate.
View Article and Find Full Text PDFVibronic Structure of the UV/Visible Absorption Spectra of Phenol and Phenolate: A Hybrid Density Functional Theory─Doktorov's Quantum Algorithm Approach.
J Phys Chem A
January 2025
Theoretical Chemistry Lab, Unit of Theoretical and Structural Physical Chemistry, Namur Institute of Structured Matter, University of Namur, Rue de Bruxelles, 61, Namur B-5000, Belgium.
The Doktorov's quantum algorithm has been enacted in combination with time-dependent density functional theory (TD-DFT) to simulate the vibronic structure of the UV/visible absorption spectra of the phenol and phenolate molecules. On the one hand, DFT and TD-DFT are employed with classical algorithms to calculate the ground and excited-state electronic structures as well as their vibrational frequencies and normal modes, whereas, on the other hand, quantum algorithms are employed for evaluating the vibrational transition intensities. In comparison to a previous study, , 128, 4369-4377, which demonstrated Doktorov's quantum algorithm as a proof of concept to predict the vibronic structure of ionization spectra, it is applied here to medium-size molecules with more than 30 vibrational normal modes, without accounting for Duschinsky rotations due to software limitations.
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