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Selectivity of chemosensor phthalocyanines for Pd2+ ions; synthesis, characterization, quantum chemical calculation, photochemical and photophysical properties
摘要： In this study, ligand (1) was prepared by a nucleophilic displacement reaction of (4-bromophenyl)methanethiol with 4-nitrophthalonitrile according to literature and its novel type peripheral substituted tetra phthalocyanines [CuPc (2), ZnPc (3) and GaPc (4)] were prepared. The phthalocyanines obtained from compund (1) were characterized by FT-IR, 1H-NMR, UV-Vis spectral data, elemental analysis, and MALDI-TOF. The novel phthalocyanines [CuPc (2), ZnPc (3) and GaPc (4)] were highly soluble in common organic solvents such as CHCl3, THF, CH2Cl2, DMSO and DMF. The effect of Pd2+ ions on the fluorescence emission and UV-Vis spectra were performed with addition of increasing amounts of Pd2+ ions. This functional phthalocyanines exhibited H-type aggregation versus Pd2+ ions due to special chemical structures, which can be used as a selective chemosensor for Pd2+ ions. Also, the molecular reactivity of the ligand (1) and related metallo phthalocyanines [CuPc (2), ZnPc (3) and GaPc (4)] were investigated and compared with the analysis of frontier molecular orbitals. In addition, photochemical and photophysical properties of these new phthalocyanines (fluorescence quantum yields, fluorescence behavior, singlet oxygen and photodegradation quantum yields) were studied in DMSO.
关键词： Phthalocyanine,Photochemical,Photophysical,Quantum Chemical Calculation,Metal sensor
更新于2025-09-23 15:21:21
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Interaction between CO2 and NbO2+: Infrared photodissociation spectroscopic and theoretical study
摘要： The mass-selected infrared photodissociation (IRPD) spectroscopy combined with quantum chemical calculations was utilized to study the interactions between niobium dioxide cation and carbon dioxide molecules. Experimental and calculated results indicate that the CO2 molecules are weakly bound to the NbO2+ cation in an end-on configuration via a charge-quadrupole electrostatic interaction. For n ≥ 6, CO2 molecules in the second shell no longer have contribution to CO2 activation. The similarity of experimental spectra for n ≥ 7 also indicates that ion cores of NbO2+(CO2)n cluster have not changed. Compared with the congeneric YO+ complexes (Phys. Chem. Chem. Phys., 2018, 20, 19314–19320), NbO2+ is found to be thermodynamically and kinetically more difficult to react with CO2.
关键词： Niobium dioxide cation,Infrared photodissociation spectroscopy,Structure,Quantum chemical calculation,Carbon dioxide
更新于2025-09-23 15:19:57
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Photosensitive Tin Sulfur Dioxide Complexes with Unexpected Bonding Modes
摘要： Infrared spectra of the matrix isolated Sn(η2-O2S), Sn(η2-OSO), Sn(η2-O2S)(η1-OSO), Sn(η2-O2S)2, OSn2(η2-SO) and Sn(μ2-O2)SnS molecules were observed following laser-ablated Sn atoms reactions with SO2 during condensation in solid argon. The assignments for the major vibrational modes were confirmed by appropriate S18O2 and 34SO2 isotopic shifts, and density functional vibrational frequency calculations (B3LYP and BPW91). Interestingly, the mononuclear complexes are interconvertible; that is, irradiation induces the isomerization of Sn(η2-O2S) and Sn(η2-O2S)(η1-OSO) to Sn(η2-OSO) and Sn(η2-O2S)2, respectively, and vice versa on annealing. However, there is no evidence of isomerization reaction in between the binuclear molecules OSn2(η2-SO) and Sn(μ2-O2)SnS. Bonding in these products is discussed, and the electronic structures change associated with different bonding types are revealed which is crucial for the observed photochemical reactions.
关键词： Quantum chemical calculation,Matrix-isolation,Reactive intermediate,Infrared spectra,Reaction mechanism
更新于2025-09-19 17:15:36
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Structural, spectroscopic, physical properties and quantum chemical investigation on bromide salt of 4-dimethylaminopyridine NLO material for optoelectronic applications
摘要： In this paper, investigations on the crystal structure, vibrational, physical properties on charge transfer single crystals of 4-dimethylaminopyridinium bromide. Its structural parameters, vibrational, mechanical and optical properties have been studied by SCXRD, FT-IR, FT-Raman, Vickers microhardness test and Ultraviolet-Visible spectral analysis. The computational investigations were carried out to determine the molecular geometries, vibrational modes, HOMO-LUMO analysis, population analysis, MEP, thermodynamics and macroscopic NLO response of the compound. The theoretical and experimental molecular geometrical parameters and vibrational assignments have been in good agreement. Mulliken charge distribution of the present compound was studied systematically. The chemical hardness, electro-negativity and chemical potential of the molecule have been computed by HOMO - LUMO plot. FMO analysis indicates the electron delocalization on the title compound and also its low value of energy gap indicates electron transfer. NLO parameters were calculated by DFT. The calculated hyperpolarizability values showed that the compound is a good candidate for NLO applications.
关键词： Quantum chemical calculation,Single crystals,Nonlinear Optics,Mayer Index,Vibrational spectra
更新于2025-09-19 17:13:59
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Infrared photodissociation spectroscopic and theoretical study of [Co(CO <sub/>2</sub> ) <sub/><i>n</i> </sub> ] <sup>+</sup> clusters
摘要： The mass-selected infrared photodissociation (IRPD) spectroscopy was utilized to investigate the interactions of cationic cobalt with carbon dioxide molecules. Quantum chemical calculations were performed on the [Co(CO2)n]+ clusters to identify the structures of the low-lying isomers and to assign the observed spectral features. All the [Co(CO2)n]+ (n=2?6) clusters studied here show resonances near the CO2 asymmetric stretch of free CO2 molecule. Experimental and calculated results indicate that the CO2 molecules are weakly bound to the Co+ cations in an end-on configuration via a charge-quadrupole electrostatic interaction. The present IRPD spectra of [Co(CO2)n]+ clusters have been compared to those of Ar-tagged species ([Co(CO2)n]+-Ar), which would provide insights into the tagging effect of rare gas on the weakly-bounded clusters.
关键词： Structure,Cationic cobalt,Quantum chemical calculation,Infrared photodissociation spectroscopy,Carbon dioxide
更新于2025-09-11 14:15:04