The interesting modulation of multibond rotation-induced intramolecular charge transfer photophysics of 2-(4-(dimethylamino) styryl)-1-methylpyridinium iodide in different micelles due to different contributions of twisted intramolecular charge transfer (TICT) and hydrogen bonding deactivation channels have been reported in this paper. 2-(4-(dimethylamino) styryl)-1-methylpyridinium iodide enters into all the micelles in different positions from the water solution due to active hydrophobic force and electrostatic field, as revealed from the shift and intensity of intramolecular charge transfer (ICT) band. The presence of mechanically trapped water with the addition of salt and inherent thermodynamic water controls the ICT emission. Analysis of spectral data before and after the addition of salt confirms the orientation of 2-(4-(dimethylamino) styryl)-1-methylpyridinium iodide in cationic and anionic micelles.
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http://dx.doi.org/10.1111/j.1751-1097.2009.00582.x | DOI Listing |
Talanta
January 2025
Institute of Environmental Science and School of Chemistry and Chemical Engineering, Shanxi University, Taiyuan, 030006, China. Electronic address:
Acta Crystallogr B Struct Sci Cryst Eng Mater
February 2025
Department of Chemical Engineering, Sargent Centre for Process Systems Engineering, Institute for Molecular Science and Engineering, Imperial College London, London SW7 2AZ, United Kingdom.
We present an approach to reduce this computational cost substantially, based on the partitioning of the molecule into geometrically separated torsional groups, with the dependence of the intramolecular energy and atomic point charges and dependent degrees of freedom on molecular conformation being computed as a linear combination of the contributions of these groups. This can lead to large savings in computational cost without a significant impact on accuracy, as demonstrated in the cases of N-acetyl-para-aminophenol (paracetamol) and methyl 4-hydroxybenzoate (methyl paraben). The approach is also applied successfully to two larger molecules, benzyl [4-(4-methyl-5-[(4-methylphenyl)sulfonyl]-1,3-thiazol-2-yl)phenyl]carbamate (molecule XX from the fifth CSP blind test) and (2S)-2-[4-(3-fluorobenzyloxy)benzylamino]propionamide (safinamide), for which we conduct the first reported CSP study.
View Article and Find Full Text PDFDalton Trans
January 2025
Beijing Key Laboratory of Energy Conversion and Storage Materials, College of Chemistry, Beijing Normal University, Beijing 100875, P. R. China.
Nowadays, benzimidazole and its derivatives are widely assembled into multifunctional materials with various properties such as mechanochromism, photochromism, thermochromism and electrochromism. Herein, two novel zinc(II) coordination compounds, [Zn(L)Br]·2HO (1) and [Zn(L)Cl]·2HO (2) (L = tetra(1-benzo[]imidazol-2-yl)ethene), have been constructed one-pot facile synthesis from bis(1-benzo[]imidazol-2-yl)methane (L) and zinc(II) salts. The ligand L with a CC double bond was formed by C-C coupling of two sp-C atoms of L in solvothermal synthesis, which provides a new strategy to generate the conjugation system conveniently.
View Article and Find Full Text PDFJ Phys Chem A
January 2025
Department of Chemistry, Jahangirnagar University, Savar, Dhaka 1342, Bangladesh.
This work represents a systematic computational study of structural and optoelectronic properties of 24 phenylazo-2-naphthol derivatives using the DFT-B3LYP/6-31 + G(d,p) method. The positional isomers of azo compounds have been designed by introducing an azophenyl unit (with and without substituents) at three different (1-, 3-, and 4-) positions of 2-naphthols. This result shows that depending on the linking position of the azophenyl unit and substituents (NO and maleimide), the -azo, -azo, and hydrazo forms of our substituted azo derivatives possess distinguished UV-vis absorption and charge-transfer properties compared to unsubstituted Sudan I derivatives.
View Article and Find Full Text PDFJ Phys Chem Lett
January 2025
School of Biomedical Engineering, Shanghai Jiao Tong University, Shanghai 200240, P.R. China.
Gold nanoclusters (Au NCs) protected by molecular ligands represent a new class of second-generation near-infrared (NIR-II) luminescent materials that have been widely studied. However, the photoluminescence efficiencies of most NIR-II emitting Au NCs in aqueous solution are generally lower than 0.2%, and to fully exploit the advantages of AuNCs in the NIR-II region, improving their photoluminescence efficiency has become an urgent need.
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