Toward Feasible and Comprehensive Computational Protocol for Simulation of the Spectroscopic Properties of Large Molecular Systems: The Anharmonic Infrared Spectrum of Uracil in the Solid State by the Reduced Dimensionality/Hybrid VPT2 Approach

2014 ◽  
Vol 119 (21) ◽  
pp. 5313-5326 ◽  
Author(s):  
Teresa Fornaro ◽  
Ivan Carnimeo ◽  
Malgorzata Biczysko
Keyword(s):  
Solid State ◽  
Infrared Spectrum ◽  
Spectroscopic Properties ◽  
Reduced Dimensionality ◽  
Molecular Systems ◽  
Computational Protocol

THE CHEMISTRY OF THE "AMINOCHROMES": PART II. THE PREPARATION, PAPER CHROMATOGRAPHY, AND SPECTROSCOPIC PROPERTIES OF PURE ADRENOLUTIN; THE INFRARED SPECTRUM OF ADRENOCHROME

1958 ◽  
Vol 36 (11) ◽  
pp. 1550-1554 ◽  
Author(s):  
R. A. Heacock ◽  
M. E. Mahon
Keyword(s):  
Solid State ◽  
Infrared Spectrum ◽  
Exchange Resin ◽  
High Vacuum ◽  
Spectroscopic Properties ◽  
Inorganic Contaminants ◽  
Keto Form ◽  
Vacuum Sublimation ◽  
Mixture Prior ◽  
Dowex 1

The preparation of adrenolutin monohydrate in pure crystalline form has been carried out by the alkaline rearrangement of aqueous solutions of adrenochrome, prepared from the silver oxide oxidation of adrenaline in aqueous solution. An anion-exchange resin (Dowex-1 (Cl−)) was employed to remove inorganic contaminants from the reaction mixture prior to treatment with alkali. The pure anhydrous material has been prepared by the high vacuum sublimation of the monohydrate. The paper chromatographic, spectroscopic, and fluorimetric characteristics of adrenolutin have been investigated. On the basis of the infrared spectrum it is suggested that in the solid state, adrenolutin exists in the keto form, i.e. 2,3-dihydro-5,6-dihydroxy-N-methyl-3-ketoindole. The infrared spectrum of adrenochrome, in the solid state, agrees with the zwitterionic formulation suggested for this compound.

scholarly journals Redox-State Dependent Spectroscopic Properties of Porous Organic Polymers Containing Furan, Thiophene, and Selenophene

2017 ◽  
Vol 70 (11) ◽  
pp. 1227 ◽  
Author(s):  
Carol Hua ◽  
Stone Woo ◽  
Aditya Rawal ◽  
Floriana Tuna ◽  
James M. Hook ◽  
...  
Keyword(s):  
Solid State ◽  
Redox State ◽  
Spectroscopic Properties ◽  
Structural Features ◽  
Organic Polymers ◽  
Stimuli Responsive ◽  
Porous Organic Polymers ◽  
Paramagnetic Resonance ◽  
Responsive Materials ◽  
State Dependent

A series of electroactive triarylamine porous organic polymers (POPs) with furan, thiophene, and selenophene (POP-O, POP-S, and POP-Se) linkers have been synthesised and their electronic and spectroscopic properties investigated as a function of redox state. Solid state NMR provided insight into the structural features of the POPs, while in situ solid state Vis-NIR and electron paramagnetic resonance spectroelectrochemistry showed that the distinct redox states in POP-S could be reversibly accessed. The development of redox-active porous organic polymers with heterocyclic linkers affords their potential application as stimuli responsive materials in gas storage, catalysis, and as electrochromic materials.

Impact of High Pressure on Metallophilic Interactions and Its Consequences for Spectroscopic Properties of a Model Tetranuclear Silver(I)–Copper(I) Complex in the Solid State

2018 ◽  
Vol 57 (14) ◽  
pp. 8509-8520 ◽  
Author(s):  
Katarzyna N. Jarzembska ◽  
Radosław Kamiński ◽  
Kamil F. Dziubek ◽  
Margherita Citroni ◽  
Damian Paliwoda ◽  
...  
Keyword(s):  
High Pressure ◽  
Solid State ◽  
Spectroscopic Properties ◽  
Metallophilic Interactions

scholarly journals Assembly and Redox-Rich Hydride Chemistry of an Asymmetric Mo2S2 Platform

Molecules ◽  
2020 ◽  
Vol 25 (13) ◽  
pp. 3090
Author(s):  
Alex McSkimming ◽  
Jordan W. Taylor ◽  
W. Hill Harman
Keyword(s):  
Electron Transfer ◽  
Solid State ◽  
Dft Calculations ◽  
Spectroscopic Properties ◽  
Molybdenum Sulfide ◽  
Proton Reduction ◽  
Hydride Complex ◽  
Transfer Processes ◽  
Electron Transfer Processes ◽  
Synthesis Reactions

Although molybdenum sulfide materials show promise as electrocatalysts for proton reduction, the hydrido species proposed as intermediates remain poorly characterized. We report herein the synthesis, reactions and spectroscopic properties of a molybdenum-hydride complex featuring an asymmetric Mo2S2 core. This molecule displays rich redox chemistry with electrochemical couples at E½ = −0.45, −0.78 and −1.99 V vs. Fc/Fc+. The corresponding hydrido-complexes for all three redox levels were isolated and characterized crystallographically. Through an analysis of solid-state bond metrics and DFT calculations, we show that the electron-transfer processes for the two more positive couples are centered predominantly on the pyridinediimine supporting ligand, whereas for the most negative couple electron-transfer is mostly Mo-localized.

Copper(II) Complexes of a Tripyridyl Ligand: Anion-Dependent Metallosupramolecular Structures

2013 ◽  
Vol 66 (11) ◽  
pp. 1447 ◽  
Author(s):  
James E. M. Lewis ◽  
James D. Crowley
Keyword(s):  
Mass Spectrometry ◽  
Solid State ◽  
Coordination Polymer ◽  
Elemental Analysis ◽  
Spectroscopic Properties ◽  
Nitrate Salt ◽  
X Ray Diffraction ◽  
X Ray ◽  
Salt Structure ◽  
Solid State Structures

A series of copper(ii) complexes of the ligand 2,6-bis(pyridin-3-ylethynyl)pyridine have been synthesised and characterised by 1H and DOSY NMR, IR and UV-Vis spectroscopies, mass spectrometry, elemental analysis and single crystal X-ray diffraction. In solution these systems display almost identical spectroscopic properties, however the solid state structures are shown to vary widely, depending upon the choice of anion. The tetrafluoroborate salt was revealed to be a discrete Cu2L4 cage-like helicate. The tosylate salt, whilst of the same Cu2L4 stoichiometry, was shown to be a coordination polymer. Finally the nitrate salt structure was observed to be a discrete Cu2L2 metallocycle.

Spectroscopy of Chromium Doped Garnets in a Wide Temperature Range

2007 ◽  
Vol 1053 ◽  
Author(s):  
Humeyra Orucu ◽  
Gonul Ozen ◽  
John Collins ◽  
Baldassare Di Bartolo
Keyword(s):  
Solid State ◽  
Thermal Effects ◽  
Near Infrared ◽  
Energy Levels ◽  
Emission Spectra ◽  
Spectroscopic Properties ◽  
Solid State Laser ◽  
Laser Materials ◽  
Chromium Ion ◽  
Wide Range

ABSTRACTChromium doped garnets are tunable solid state laser materials which emit in the red and near infrared. We have studied the emission spectra of Y3Al5O12:Cr3+ (YAG:Cr), Gd3Ga5O12:Cr3+ (GGG:Cr) and Gd3Sc2Ga3O12:Cr3+ (GSGG:Cr) in a wide range of temperatures 25-800 K and have related their spectroscopic properties to the interaction between the 2E and 4T2 energy levels of the chromium ion. The measurements included absorption, lifetime, luminescence under continuous and pulsed excitations, and thermal effects on sharp lines.

scholarly journals Halide coordinated homoleptic [Fe4S4X4]2−and heteroleptic [Fe4S4X2Y2]2−clusters (X, Y = Cl, Br, I)—alternative preparations, structural analogies and spectroscopic properties in solution and solid state

2016 ◽  
Vol 45 (1) ◽  
pp. 361-375 ◽  
Author(s):  
Andreas O. Schüren ◽  
Verena K. Gramm ◽  
Maximilian Dürr ◽  
Ana Foi ◽  
Ivana Ivanović-Burmazović ◽  
...  
Keyword(s):  
Solid State ◽  
Spectroscopic Properties

Iron sulphur halide clusters [Fe4S4X4]2−and [Fe4S4X2Y2]2−were synthesised and characterised using HR-MS and UV-vis-NIR in solution and using IR and synchrotron XRPD in the solid.

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