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Unravelling the Relaxation Pathway and Excited State Dynamics of Ruthenium(II) Polypyridyl Complexes Incorporating Phosphorus-Based Monodentate Ligands.
Chemistry
December 2024
Indian Institute of Technology Kanpur, Chemistry, Department of Chemistry, Indian Institute of Technology Kanpur, 208016, Kanpur, INDIA.
Herein, the photophysical, photochemical properties and photogenerated excited state dynamics of two new Ru(II) complexes, viz. [Ru(p-ttp)(bpy)(PTA)]2+ [1]2+, [Ru(p-ttp)(phen)(PTA)]2+ [2]2+ having a phosphorus-based ligand PTA [p-ttp = p-tolyl terpyridine; bpy = 2,2'-bipyridyl; phen = 1,10-phenthroline and PTA = 1,3,5-triaza-7-phosphaadamantane] are reported. Upon excitation with 470 nm LED, [1]2+ and [2]2+ neither undergo ligand release nor exhibit room temperature luminescence/1O2 generation.
View Article and Find Full Text PDFStructure-Dependent Balance between Excited-State Deactivation Pathways in Cross-Conjugated Molecular Photoswitches.
J Phys Chem A
December 2024
Department of Chemistry, Johns Hopkins University, 3400 N. Charles Street, Baltimore, Maryland 21218, United States.
Diaryl thieno-[3,4-]thiophenes (TT) are photoswitchable compounds that operate through reversible photoinduced cyclization/cycloreversion and have been designed specifically for integration within π-conjugated polymers to switchably manipulate polymer electronic properties. Here we report on how cross conjugating the central TT moiety impacts photocyclization dynamics as interrogated using transient absorption spectroscopy (TAS) for a series of switches built with electron-rich substituents that have various electronic interaction strengths with the TT core. For cross-conjugated structures exhibiting a propensity to switch in steady-state photoconversion experiments, ultrafast TAS reveals signatures of rapid dynamics (occurring within <1-10 ps) similar to those observed for unsubstituted switches and that are consistent with photocyclization.
View Article and Find Full Text PDFTorsional Structural Relaxation Caused by Pt-Pt Bond Formation in the Photoexcited Dimer of Pt(II) N ̂ C ̂ N Complex in Solution.
J Phys Chem Lett
December 2024
Molecular Spectroscopy Laboratory, RIKEN, 2-1 Hirosawa Wako, Saitama 351-0198, Japan.
[Pt(NCN)MeCN] (NCN = 1,3-di(2-pyridyl)benzene, MeCN = acetonitrile) forms oligomers in the ground state due to metallophilic interactions, and a Pt-Pt bond is formed with photoexcitation. Ultrafast excited-state dynamics of the [Pt(NCN)MeCN] dimer in acetonitrile is investigated by femtosecond time-resolved absorption (TA) and picosecond emission spectroscopy. The femtosecond TA signals exhibit 60 cm oscillations arising from the Pt-Pt stretching motion in the S dimer.
View Article and Find Full Text PDFTheoretical insights into fluorescent properties and ESIPT behavior of novel flavone-based fluorophore and its thiol and thione derivatives.
Spectrochim Acta A Mol Biomol Spectrosc
December 2024
Department of Chemistry and Material Science, College of Science, Nanjing Forestry University, Nanjing 210037, People's Republic of China. Electronic address:
For the typical ESIPT process, the proton transfer process is often completed via the intramolecular hydrogen bond (IHB) with oxygen or nitrogen as proton donor or proton acceptor. In recent years, the ESIPT process for sulfur-containing hydrogen bonds has received more and more attention, but it has been rarely reported. We systematically studied the ESIPT processes and photophysical properties of 2-(benzothiophene-2-yl)-3-hydroxy-4H-chromen-4-one (BTOH), 2-(benzothiophene-2-yl)-3-mercapto-4H-chromen-4-one (BTSH) and 2-(benzothiophen-2-yl)-3-hydroxy-4H-chromene-4-thione (BTS) at the HISSbPBE/6-31+G(d,p) and TD-HISSbPBE/6-31+G(d,p) computational level.
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
December 2024
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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