Search results for "molecule"
showing 10 items of 5162 documents
Molecular balance forms of indium phthalocyanines in benzene and pyridine solution
2019
Abstract The electronic absorption spectra of In2Pc3, InPc2 and InPcI solid compounds after dissolvation in one of the most commonly used solvents, i.e.: benzene and pyridine have been measured. In benzene, the molecules of the diindium tripledecker phthalocyanine, In2Pc3, undergoes transformation to ionic couples [InPc]+[InPc2]-, whereas when the InPc2 compound is dissolvated, the molecules of the indium sandwiches, InPc2, remain relatively stable in the solvent. When the In2Pc3 compound is dissolvated in py, the inner Pc(2-) ring of diindium tripledecker phthalocyanine molecule undergoes disjunction and rejection. In the results of it in the solution the couple of chromophores, being in t…
[Pt2Cu34(PET)22Cl4]2–: An Atomically Precise, 10-Electron PtCu Bimetal Nanocluster with a Direct Pt–Pt Bond
2021
Heteroatom-doped metal nanoclusters (NCs) are highly desirable to gain fundamental insights into the effect of doping on the electronic structure and catalytic properties. Unfortunately, their controlled synthesis is highly challenging when the metal atomic sizes are largely different (e.g., Cu and Pt). Here, we design a metal-exchange strategy that enables simultaneous doping and resizing of NCs. Specifically, [Pt2Cu34(PET)22Cl4]2- NC, the first example of a Pt-doped Cu NC, is synthesized by utilizing the unique reactivity of [Cu32(PET)24Cl2H8]2- NC with Pt4+ ions. The single-crystal X-ray structure reveals that two directly bonded Pt atoms occupy the two centers of an unusually interpenet…
Carbon-13 chemical shifts of bicyclic compounds
1970
13C NMR absorption spectra of 50 bicyclic hydrocarbons, alcohols and ketones have been measured, in addition to some terpenes. The 13C chemical shifts are approximately additive for similar compounds and can be used for the determination of molecular structure; they differ for endo- and exo-isomers, just as in proton spectra. These quite regular and predictable 13C shift differences are much larger and are caused by the 1,4-nonbonded interaction between atoms heavier than hydrogen, not by magnetic anisotropy effects.
Photophysical behavior of 3-methylquinoline and 3-bromoquinoline
1992
Abstract The phosphorescence emission and excitation spectra and their polarizations have been studied for 3-methylquinoline and 3-bromoquinoline in methylcyclohexane and ethanol glasses at 77 K. From the results obtained in 3-methylquinoline (τp = 1.30 s in ethanol, τp = 1.05 s in methylcyclohexane and the out-of-plane polarization) it is concluded that the emission originates from a triplet state of 3ππ∗ character. In 3-bromoquinoline, the phosphorescence lifetimes (ca. 8 ms in a non-polar solvent and 15 ms in a polar solvent) and the negative degree of polarization indicate an emitting state of ππ∗ character that is strongly coupled to a higher-lying triplet state of the nπ∗ type. The mo…
Regioselective Hydrogenation of a 60-Carbon Nanographene Molecule toward a Circumbiphenyl Core.
2019
Regioselective peripheral hydrogenation of a nanographene molecule with 60 contiguous sp2 carbons provides unprecedented access to peralkylated circumbiphenyl (1). Conversion to the circumbiphenyl core structure was unambiguously validated by MALDI-TOF mass spectrometry, NMR, FT-IR, and Raman spectroscopy. UV–vis absorption spectra and DFT calculations demonstrated the significant change of the optoelectronic properties upon peripheral hydrogenation. Stimulated emission from 1, observed via ultrafast transient absorption measurements, indicates potential as an optical gain material.
Spectroscopic and quantum chemical study of pressure effects on solvated chlorophyll
2004
Abstract Hydrostatic pressure effects up to 907 MPa on absorption spectra of chlorophyll a molecules dissolved in diethyl ether have been studied at ambient temperature both experimentally and theoretically using quantum chemistry methods. The fluorescence spectra are studied only experimentally. The data suggest that coordination interactions between the central Mg atom of the chlorophyll and solvent molecules along with interactions that modify the porphyrin skeleton of the solute are responsible for the observed differences of pressure dependence of the Q y , Q x , and Soret spectral bands. The coordination number of the Mg atom changes from five to six between 400 and 600 MPa.
Ab Initio Studies of Triplet-State Properties for Organic Semiconductor Molecules
2012
Triplet–triplet annihilation (TTA) leads to a reduced efficiency of organic light-emitting diodes (OLEDs) at high current densities. Spacial confinement of the triplet excitons, which is mainly dependent on triplet energy differences, can reduce the TTA rate. Therefore, a deliberate choice of the organic semiconductor materials with particular attention to their triplet energies can help to considerably increase the device efficiency. Organic solid-state lasers are, on the other hand, efficiently quenched by singlet–triplet annihilation (STA), which is closely related to the triplet–triplet absorption of the organic semiconductors. To establish a useful set of parameters related to the proc…
A butterfly like motion as a clue to the photophysics of thioxanthone
2006
Abstract A theoretical, quantum-chemical study of the thioxanthone (TX) molecule has been performed at the MP2 and CASPT2 levels of theory. Geometries, absorption energies, and transition and state properties have been investigated. Two conformers have been found very close in energy with planar (P) and non-planar (NP) structures, the latter characterized by a dihedral angle θ = 173.3° representing the bend of the side benzene rings and an out-of-plane angle ϕ = 4° of the C O bond. Large changes in the relative positions and properties of the two low-lying electronic absorption bands, ππ * and nπ * , are computed when changing the conformation. As a consequence of the analysis of the TX a…
Iodine−Benzene Complex as a Candidate for a Real-Time Control of a Bimolecular Reaction. Spectroscopic Studies of the Properties of the 1:1 Complex I…
2009
The properties of the 1:1 iodine-benzene complex isolated in a solid Kr matrix at low temperatures have been studied using UV-vis absorption, FTIR, resonance Raman, and femtosecond coherent anti-Stokes Raman spectroscopy (fs-CARS). The use of all these techniques on similar samples provides a wide view on the spectroscopic properties of the complex and allows comparison and combination of the results from different methods. The results for the complex cover its structure, the changes in the iodine molecule's vibrational frequencies and electronic absorption spectrum upon complexation, and the dynamics of the complexed I(2) molecule on both ground and excited electronic states. In addition, …
Crystallographic, spectroscopic and electrochemical characterization of pyridine adducts of magnesium(II) and zinc(II) porphine complexes
2013
Abstract A new purification method of magnesium(II) and zinc(II) porphine complexes (MgP and ZnP, respectively) by crystallization of their respective pyridine adducts is described. Pure MgP and ZnP can be regenerated by removal of the coordinated pyridine ligands by heating at 200 °C under vacuum. X-ray crystallographic structures of the pyridine adducts are presented for the first time. NMR analyses of the adducts reveal the coordination of two pyridine molecules. Electrochemical as well as UV-vis absorption spectroscopy analyses in DMF of MgP·(Py)2, ZnP·(Py)2, MgP and ZnP indicate that pyridine adducts are totally dissociated. Besides, oxidation peaks of these complexes are totally irrev…