Category Ranking
98%
Total Visits
921
Avg Visit Duration
2 minutes
Citations
20
Article Abstract
The deactivation process of salicylidene methylamine in the gas phase has been explored using static calculations (CASSCF, CASPT2, and CC2) and on-the-fly surface hopping dynamics simulations (CASSCF). Five minimum energy conical intersections (MECIs) were located upon the geometry optimization calculations. One corresponds to the excited state intramolecular proton transfer (ESIPT) process, and the remaining four arise from CN bond rotational motion. Our calculation results found that the molecule prefers to decay to the ground state through the four rotational motion related MECIs rather than the ESIPT related one. This mechanistic scenario is verified by the energy profiles connecting the Franck-Condon point and the MECIs at CASSCF, CASPT2, and CC2 levels. Our proposed new decay mechanism can explain the previous experimental findings of femtosecond pump-probe photoionization spectroscopy and can provide additional guidance to the rational design of photochemically switchable molecules.
Download full-text PDF |
Source |
|---|---|
| http://dx.doi.org/10.1021/acs.jpca.6b05719 | DOI Listing |
Publication Analysis
Top Keywords
Similar Publications
Ligand-to-metal charge transfer facilitates photocatalytic oxygen atom transfer (OAT) with -dioxo molybdenum(vi)-Schiff base complexes.
Chem Sci
September 2024
Department of Chemistry, University of York Heslington YO10 5DD York UK
Systems incorporating the -Mo(O) motif catalyse a range of important thermal homogeneous and heterogeneous oxygen atom transfer (OAT) reactions spanning biological oxidations to platform chemical synthesis. Analogous light-driven processes could offer a more sustainable approach. The -Mo(O) complexes reported here photocatalyse OAT under visible light irradiation, and operate a non-emissive excited state with substantial ligand-to-metal charge-transfer (LMCT) character, in which a Mo[double bond, length as m-dash]O π*-orbital is populated transfer of electron density from a chromophoric salicylidene-aminophenol (SAP) ligand.
View Article and Find Full Text PDFComputational explorations about the solvent-polarity-associated excited state proton transfer behaviors for the novel F-BSD compound.
J Mol Model
June 2024
Hebei Key Laboratory of Physics and Energy Technology, Department of Mathematics and Physics, North China Electric Power University, Baoding, 071000, China.
Context: Inspired by the excellent potential application prospects from the precisely controlled attributes displayed by fluorine-substituted-bis(salicylidene)-1,5-diaminonaphthalene (F-BSD) and its derivatives in the domains of photochemistry and photophysics, our present undertaking predominantly focuses on exploring the complexities of photo-induced excited state reactions for F-BSD fluorophores dissolved in solvents with diverse levels of polarity. Our simulations reveal that the excited state intramolecular double proton transfer (ESIDPT) reaction for F-BSD chemosensor can be significantly regulated by solvent polarity-dependent hydrogen bonding interactions and charge recombination induced by photoexcitation, which result from variations in geometries and vertical excitation charge reorganizations. By constructing potential energy surfaces (PESs), we also demonstrate that the stepwise ESIDPT reaction of F-BSD occurs with alternative dual intramolecular hydrogen bonds (O1-H2···N3 or O4-H5···N6).
View Article and Find Full Text PDFSynthesis of new quaternized chitosan Schiff bases and their N-alkyl derivatives as antimicrobial and anti-biofilm retardants in membrane technology.
Int J Biol Macromol
May 2024
National Institute of Oceanography and Fisheries (NIOF), Cairo, Egypt. Electronic address:
New quaternized salicylidene chitosan Schiff bases (QSCSBs) and their N-octyl derivatives (OQCs) have been synthesized and characterized, aiming to develop innovative antimicrobial and anti-biofilm agents. This research holds immense potential, as these compounds could be utilized as anti-biofouling additives in membrane technology in the future. The synthesis involved the modification of low molecular-weight-chitosan (LMC) through simultaneous Schiff base formation and quaternization processes to create QSCSBs.
View Article and Find Full Text PDFAn artificial metalloenzyme that can oxidize water photocatalytically: design, synthesis, and characterization.
Chem Sci
March 2024
Leiden Institute of Chemistry, Leiden University Einsteinweg 55 2333 CC Leiden The Netherlands
In nature, light-driven water oxidation (WO) catalysis is performed by photosystem II the delicate interplay of different cofactors positioned in its protein scaffold. Artificial systems for homogeneous photocatalytic WO are based on small molecules that often have limited solubility in aqueous solutions. In this work, we alleviated this issue and present a cobalt-based WO-catalyst containing artificial metalloenzyme (ArM) that is active in light-driven, homogeneous WO catalysis in neutral-pH aqueous solutions.
View Article and Find Full Text PDFIncorporation of Photo- and Thermoresponsive -Salicylidene Aniline Derivatives into Cobalt and Zinc Layered Hydroxides.
Inorg Chem
December 2023
Institut de Physique et Chimie de Strasbourg, CNRS - Université de Strasbourg, UMR 7504, 23 rue du Loess, 67034 Strasbourg Cedex 2, France.
In search of new multifunctional hybrid materials and in order to investigate the influence of chemical modification on the possible synergy between properties, the carboxylate and sulfonate derivatives of photo- and thermochromic N-salicylidene aniline were successfully inserted into Co(II)- and Zn(II)-based layered simple hydroxides, resulting in four novel hybrids: Co--Sali-COO, Co--Sali-SO, Zn--Sali-COO, and Zn--Sali-SO. All synthesized hybrids adopt a double organic layered configuration, which prevents the photoisomerization ability of -Sali-R molecules in the hybrids. However, the Zn hybrids exhibit fluorescence upon exposure to UV light due to the excited-state intramolecular proton transfer (ESIPT) mechanism.
View Article and Find Full Text PDF