scholarly journals IR and UV/VIS Spectroscopic Characterization of the Higher Fullerene C76-D2 for Its Quantitative and Qualitative Determination

2018 ◽  
Vol 2018 ◽  
pp. 1-9 ◽  
Author(s):  
Tamara Jovanović ◽  
Djuro Koruga ◽  
Aleksandra Mitrović ◽  
Dragomir Stamenković ◽  
Gordana Dević
Keyword(s):  
Theoretical Calculations ◽  
Spectroscopic Characterization ◽  
Molar Absorptivity ◽  
Engineering Industry ◽  
Ir Absorption ◽  
Absorption Bands ◽  
Optical Limiters ◽  
Carbon Soot ◽  
Synthesized Materials

The only stable isomer of the higher fullerene C76 of D2 symmetry was isolated from carbon soot by the new and advanced extraction and chromatographic methods and processes. Characterization of the isolated C76-D2 was performed by the IR(KBr) and UV/VIS method in the absorption mode. All of the experimentally observed infrared and electronic absorption bands are in excellent agreement with the theoretical calculations for this fullerene. The molar absorptivity ε and the integrated molar absorptivity Ψ of the observed entire new series of various characteristic, both deconvoluted and convoluted IR absorption bands of the C76-D2 isomer, in different integration ranges were determined. In addition, the molar extinction coefficients of its UV/VIS absorption bands were determined. The obtained novel IR and UV/VIS spectroscopic parameters are significant for the quantitative assessment of C76-D2. All the presented data are important both for its qualitative and quantitative determination, either in natural resources on Earth and in space or in artificially synthesized materials, electronic and optical devices, optical limiters, sensors, polymers, solar cells, nanophotonic lenses, diagnostic and therapeutic agents, pharmaceutical substances, for targeted drug delivery, incorporation of metal atoms, in biomedical engineering, industry, applied optical science, batteries, catalysts and so forth.

scholarly journals Recent Advances in IR and UV/VIS Spectroscopic Characterization of the C76and C84Isomers of D2Symmetry

2014 ◽  
Vol 2014 ◽  
pp. 1-11 ◽  
Author(s):  
Tamara Jovanović ◽  
Đuro Koruga ◽  
Branimir Jovančićević
Keyword(s):  
Theoretical Calculations ◽  
General Pattern ◽  
Theoretical Data ◽  
Spectroscopic Characterization ◽  
Experimental Results ◽  
Ir Absorption ◽  
Higher Fullerenes ◽  
Carbon Soot ◽  
Molecular Electronic Structure

The stable isomers of the higher fullerenes C76and C84with D2symmetry as well as the basic fullerenes C60and C70were isolated from carbon soot and characterized by the new and advanced methods, techniques, and processes. The validity of several semiempirical, ab initio, and DFT theoretical calculations in predicting the general pattern of IR absorption and the vibrational frequencies, as well as the molecular electronic structure of the C76and C84isomers of D2symmetry, is confirmed, based on recent experimental results. An excellent correlation was found between the previously reported theoretical data and the recently obtained experimental results for these molecules over the relevant spectral range for the identification of fullerenes. These results indicate that there are no errors in the calculations in the significant spectral regions, the assumptions that were based on previous comparisons with partial experimental results. Isolated fullerenes are important for their applications in electronic and optical devices, solar cells, optical limiting, sensors, polymers, nanophotonic materials, diagnostic and therapeutic agents, health and environment protection, and so forth.

scholarly journals The IR Spectra, Molar Absorptivity, and Integrated Molar Absorptivity of the C76-D2and C84-D2:22 Isomers

2017 ◽  
Vol 2017 ◽  
pp. 1-10 ◽  
Author(s):  
Tamara Jovanović ◽  
Đuro Koruga ◽  
Branimir Jovančićević
Keyword(s):  
Ir Spectra ◽  
Excellent Agreement ◽  
Field Effect Transistors ◽  
Molar Absorptivity ◽  
Ir Absorption ◽  
Organic Field Effect Transistors ◽  
Absorption Bands ◽  
Optical Limiters ◽  
Ft Ir

The FT-IR spectra of the stable C76and C84isomers of D2symmetry, isolated by the new, advanced extraction and chromatographic methods and processes, were recorded by the KBr technique, over the relevant region from 400 to 2000 cm−1, at room temperature. All the observed infrared bands are in excellent agreement with the semiempirical QCFF/PI, DFT, and TB potential calculations for these fullerenes, which is presented in this article, as the evidence of their validity. The molar absorptivityεand the integrated molar absorptivityψof their IR absorption bands were determined and reported together with the relative intensities. Excellent agreement is found between the relative intensities of the main and characteristic absorption maxima calculated fromελand from theψλvalues in adequate integration ranges. These results are significant for the identification and quantitative determination of the C76-D2and C84-D2:22 fullerenes, either in natural resources on Earth and in space or in artificially synthesized and biomaterials, electronic, optical, and biomedical devices, sensors, polymers, optical limiters, solar cells, organic field effect transistors, special lenses, diagnostic and therapeutic agents, pharmaceutical substances in biomedical engineering, and so forth.

GROWTH AND SPECTROSCOPIC CHARACTERIZATION OF Mg:Ce:Cu:LiNbO3 CRYSTALS

2008 ◽  
Vol 22 (15) ◽  
pp. 1487-1495 ◽  
Author(s):  
YEXIA FAN ◽  
HONGTAO LI ◽  
LIANCHENG ZHAO
Keyword(s):  
Mass Spectrometry ◽  
Defect Structure ◽  
Inductively Coupled Plasma ◽  
Optical Emission ◽  
Spectroscopic Characterization ◽  
Threshold Concentration ◽  
Ir Absorption ◽  
X Ray ◽  
Inductively Coupled

Congruent Ce (0.1 wt %): Cu (0.05 wt %): LiNbO 3 single crystals doped with 0, 1, 3, 4, 5, 6 mol% MgO respectively were grown by the Czochrolski method in air along the C direction. The inductively coupled plasma optical emission/mass spectrometry (ICP-OE/MS), the X-ray powder diffraction (XRD), the differential thermal analysis (DTA), the ultraviolet-visible (UV-Vis) absorption spectra and the infrared (IR) absorption spectrum were measured and discussed in terms of the spectroscopic characterization and the defect structure of the Mg:Ce:Cu:LiNbO 3 crystals. The results indicated that the Mg:Ce:Cu:LiNbO 3 crystal grown from the congruent composition melt showed large [ Li ]/[ Nb ] ratios, which was closer to stoichiometry, an increase in the Curie temperature and a non-linear shift in the absorption edge with MgO concentration increasing. The threshold concentration of MgO in Mg:Ce:Cu:LiNbO 3 of nearly 5.52 mol% was estimated.

Diffuse Reflectance Infrared Spectroscopic Characterization of Silica Dehydroxylation

1990 ◽  
Vol 44 (1) ◽  
pp. 69-75 ◽  
Author(s):  
Robert L. White ◽  
Aurobindo Nair
Keyword(s):  
Force Constant ◽  
Diffuse Reflectance ◽  
Spectroscopic Characterization ◽  
Absorption Bands ◽  
Stretching Vibration ◽  
Diffuse Reflectance Infrared ◽  
Highly Strained ◽  
Infrared Absorption Bands ◽  
Absorbance Band

Diffuse reflectance Fourier transform infrared spectroscopy (DRIFTS) is employed to study the dehydroxylation of amorphous silica. Dehydroxylation results in the appearance of infrared absorption bands at 1022, 1107, and 1240 cm−1 assigned to asymmetric stretching vibrations for three different siloxane bridge types. The 1107-cm−1 absorbance band represents a siloxane bridge that is indistinguishable from bulk species. The 1022-cm−1 absorbance band represents a siloxane bridge with a bond angle that is smaller than the bulk, with little change in the stretching vibration force constant. The 1240-cm−1 absorbance band derives from a siloxane bridge characterized by a stretching force constant significantly larger than that of bulk siloxane bridges. This band may be indicative of a highly strained or broken siloxane bridge.

Electron Paramagnetic Resonance Spectroscopic Characterization of α,2- and α,4-Didehydrotoluene

2010 ◽  
Vol 63 (12) ◽  
pp. 1634 ◽  
Author(s):  
Patrik Neuhaus ◽  
Stefan Henkel ◽  
Wolfram Sander
Keyword(s):  
Electron Paramagnetic Resonance ◽  
Electron Paramagnetic Resonance Spectroscopy ◽  
Theoretical Calculations ◽  
Ground States ◽  
Spectroscopic Characterization ◽  
Resonance Spectroscopy ◽  
Paramagnetic Resonance ◽  
Electron Paramagnetic

The elusive diradicals α,2- and α,4-didehydrotoluene 1 and 3, have been generated by photolysis of matrix-isolated 2-iodobenzyl iodide 7 and 4-iodobenzyl iodide 8, respectively. Diradical 3 could also be synthesized by flash vacuum thermolysis of 8, with subsequent trapping of the products in argon at 5 K. The diradicals in their triplet ground states were characterized by electron paramagnetic resonance spectroscopy. The triplet ground states were in accordance with previous theoretical calculations for these species.

scholarly journals Determination of New IR and UV/VIS Spectroscopic Parameters of the C84-D2:22 Isomer for Its Quantitative Assessment, Identification and Possible Applications

Crystals ◽  
2021 ◽  
Vol 11 (7) ◽  
pp. 757
Author(s):  
Tamara Jovanović
Keyword(s):  
Electronic Absorption ◽  
Theoretical Calculations ◽  
Antiviral Agents ◽  
Radical Scavenging ◽  
Carbon Cluster ◽  
Molar Absorptivity ◽  
Absorption Bands ◽  
Spectroscopic Parameters ◽  
Extinction Coefficients ◽  
Molar Extinction Coefficients

The stable isomers of the higher fullerenes C76-D2 and C84-D2:22, as well as fullerenes C60 and C70 were isolated from carbon soot by the new and improved extraction and chromatographic methods and processes. Characterizations of the C84-D2:22 isomer in this study were performed by infrared and electronic absorption spectroscopy. All of the experimentally observed IR and UV/VIS bands were in excellent agreement with the semi-empirical, DFT and TB potential theoretical calculations for this molecule. The molar extinction coefficients and the integrated molar extinction coefficients of the observed larger number of completely separated infrared absorption maxima and shoulders of fullerene C84-D2:22, as well as of its main convoluted maxima, in different and new relevant entire integration ranges, including neighboring, and all surrounding absorption shoulders were determined and their relative intensities compared. In addition, the molar absorptivity of the electronic absorption bands of this carbon cluster was found. The new IR and UV/VIS spectroscopic parameters that are significant for the quantitative determination, identification and numerous possible applications of C84-D2:22 are obtained and their changes compared to C76-D2 observed. Isolated and characterized C84-D2:22, as well as other fullerenes from this research can be used in electronic, optical, chemical and biomedical devices, superconductors, semiconductors, batteries, catalysts, polymers, sensors, solar cells, nanophotonic lenses with better optical transmission, refraction and wettability, diagnostic and therapeutic pharmaceutical substances, such as those against diabetes, cancer, neurodegenerative disorders, free radical scavenging, radio nuclear, antibacterial and antiviral agents that can inhibit HIV 1, HSV, COVID-19, influenza, malaria and so forth.

scholarly journals Synthesis, structure and characterization of a new noncentrosymmetric Zn(II) complex with the 2-amino-5-chloropyridine ligand (AClPy)

2014 ◽  
Vol 10 (9) ◽  
pp. 3116-3126 ◽  
Author(s):  
Wijdene Nbili ◽  
Kamel Kaabi ◽  
Valeria Ferretti ◽  
Frederic Lefebvre ◽  
Cherif Ben Nasr
Keyword(s):  
Crystal Structure ◽  
Hydrogen Bonds ◽  
Theoretical Calculations ◽  
Mas Nmr ◽  
Coordination Pattern ◽  
X Ray Diffraction ◽  
Absorption Bands ◽  
Cp Mas Nmr ◽  
13C Cp Mas Nmr

A new noncentrosymmetric Zn(II) complex with the monodentate ligand 2-amino-5-chloropyridine (AClPy), ZnCl2(C5H5ClN2)2, has been prepared at room temperature and characterized by single crystal X-ray diffraction, 13C CP-MAS-NMR and IR spectroscopies. The basic coordination pattern of the AClPy coordinated metal cations is slighly distorted tetrahedral. The crystal structure is characterized by ZnCl2N2 tetrahedra interconnected via N-H···Cl hydrogen bonds generated by the NH2 amino group to form chains extending along the (a-c) direction. The exocyclic N atom is an electron receiving center, which is consistent with features of imino resonance as evidenced by bond lengths and angles. The crystal structure is stabilized by sets of intra and intermolecular hydrogen bonds. The 13C CP-MAS NMR spectrum is discussed and the vibrational absorption bands are identified by infrared spectroscopy and theoretical calculations.

Spectroscopic characterization of synthetic heteroatom-functionalized fluorescent probes for bioimaging / Sentetik heteroatom-fonksiyonelize floresans probların biyogörüntüleme uygulamaları için spektroskopik karakterizasyonu

2015 ◽  
Vol 40 (5) ◽  
Author(s):  
Özlem Dilek
Keyword(s):  
Fluorescent Probes ◽  
Emission Spectra ◽  
Spectroscopic Characterization ◽  
Spectroscopic Properties ◽  
Absorption Bands ◽  
Broad Absorption ◽  
Cellular Environment ◽  
Boron Dipyrromethene ◽  
Biological Labeling

AbstractObjective: Fluorescent probes are essential tools for monitoring biological systems in cellular environment. Several boron dipyrromethene (BODIPY) derived fluorescent probe derivatives have been synthesized by nucleophilic substitution reaction and their spectroscopic properties have also been determined.Methods: Initial BODIPY dye framework was prepared from the reaction of pyrrole-2-carbaldehyde and benzaldehyde and then readily reacted with heteroatom-based nucleophiles at 3- and 5- position of BODIPY core. The spectroscopic properties of these new molecules have been reported.Results: Amine based nucleophiles tend to produce broad absorption bands on the spectra. Our studies indicated that heteroatom-based nucleophiles on the BODIPY core resulted in a red shift on the absorption and emission spectra.Conclusion: The synthesized fluorophores can therefore be potentially used as imaging agents for biological labeling.

scholarly journals Matrix isolation FTIR spectroscopical study of ethene secondary ozonide

2007 ◽  
Vol 5 (1) ◽  
pp. 71-86 ◽  
Author(s):  
Ruta Bariseviciute ◽  
Justinas Ceponkus ◽  
Valdas Sablinskas
Keyword(s):  
Theoretical Calculations ◽  
Matrix Isolation ◽  
Membered Ring ◽  
Fermi Resonance ◽  
Ir Absorption ◽  
Absorption Bands ◽  
Spectral Bands ◽  
Secondary Ozonide ◽  
The Matrix ◽  
Infrared Spectral

AbstractA new method is used for the separation of ethene secondary ozonide (SOZ) from the other products of ethene ozonization reaction. The reaction was performed in the neat films of the reactants at 77 K. Ethene SOZ was separated from other products of the reaction by vacuum distillation at 190–210 K and analyzed by means of the matrix isolation IR absorption spectroscopy. Spectroscopic data from photolysis of the matrix isolated ozonide was used as an argument for assignment of the infrared spectral bands either to ethene SOZ or to other products of the reaction. The spectra of ethene SOZ isolated in the Ar matrix were analyzed by combining experimental results with the theoretical calculations performed at the MP2 6-311+G (3df, 3pd) level. A new assignment of some experimental fundamental bands is proposed taking in to account the Fermi resonance between CH stretch and the five membered ring vibrations. For the first time more than 30 weak infrared absorption bands were observed and assigned to various combination vibrations and overtones. By using new spectral information concerning the overtones and the combination bands it is concluded that the dissociation of unstable ethene SOZ involving breaking of any of the four CO bonds of the five membered ring of ethene SOZ has low probability. Dissociation of the ring starts from breaking of the OO bond.

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