ChemInform Abstract: Electronic Structure and Near-IR Spectra of Diquinone Anion Radicals.

ChemInform ◽  
1990 ◽  
Vol 21 (18) ◽  
Author(s):  
J. E. ALMLOEF ◽  
M. W. FEYEREISEN ◽  
T. H. JOZEFIAK ◽  
L. L. MILLER
Keyword(s):  
Electronic Structure ◽  
Ir Spectra ◽  
Near Ir ◽  
Anion Radicals

scholarly journals Prediction of the near-IR spectra of ices by ab initio molecular dynamics

2019 ◽  
Vol 21 (18) ◽  
pp. 9433-9440 ◽  
Author(s):  
Rafael Escribano ◽  
Pedro C. Gómez ◽  
Belén Maté ◽  
Germán Molpeceres ◽  
Emilio Artacho
Keyword(s):  
Molecular Dynamics ◽  
Ir Spectra ◽  
Ab Initio ◽  
Ab Initio Molecular Dynamics ◽  
Near Ir

Use of ab initio molecular dynamics to predict the near-IR spectra of ices and application to astronomical models.

scholarly journals Near-IR spectra of ISOGAL sources in the inner Galactic Bulge

2003 ◽  
Vol 405 (2) ◽  
pp. 531-550 ◽  
Author(s):  
M. Schultheis ◽  
A. Lançon ◽  
A. Omont ◽  
F. Schuller ◽  
D. K. Ojha
Keyword(s):  
Ir Spectra ◽  
Galactic Bulge ◽  
Near Ir

scholarly journals Visible and Near IR Spectra of Some Divalent Transition Metal Cupferron Complexes

1975 ◽  
Vol 30 (3-4) ◽  
pp. 215-218 ◽  
Author(s):  
A. H. Abou El Ela ◽  
F. M. Abdelkerim ◽  
H. F. Aly ◽  
H. H. Afifi
Keyword(s):  
Transition Metal ◽  
Ir Spectra ◽  
Absorption Spectra ◽  
Ammonium Salt ◽  
Solvent Effects ◽  
Absorption Bands ◽  
Near Ir ◽  
Cobalt Nickel

The visible and near IR spectra of the ammonium salt of cupferron and manganese, cobalt, nickel and copper divalent cupferrate complexes are investigated. New absorption bands observed are given and assigned using the Tanabe-Sugano diagrams. In the absorption spectra of the divalent transition metal cupferrates a characteristic shift in the maxima and minima appears. Solvent effects on this shift were investigated.

Identification of Electrolytes in Aqueous Solutions from Near-IR Spectra

1996 ◽  
Vol 50 (4) ◽  
pp. 444-448 ◽  
Author(s):  
Jie Lin ◽  
Jing Zhou ◽  
Chris W. Brown
Keyword(s):  
Aqueous Solutions ◽  
Ir Spectra ◽  
Principal Component Regression ◽  
Principal Component ◽  
Transition Metal Ions ◽  
Water Molecules ◽  
Spectral Library ◽  
Dipole Interactions ◽  
Near Ir ◽  
Solutions Of Electrolytes

Dissolution of electrolytes causes characteristic changes in the near-IR spectrum of water. These changes result from a decrease in the concentration of water; charge-dipole interactions between ions and water molecules; formation of hydrogen bonds between oxygen or nitrogen atoms in some ions and water molecules; production of H+ and OH− ions from dissociation and hydrolysis; absorptions due to OH, NH, and CH groups in some ions; and intrinsic colors of some transition metal ions. Changes in spectra were used for identification of electrolytes in aqueous solutions. Near-IR spectra of 71 solutions of single electrolytes were measured and used to develop a spectral library. This near-IR spectral library was processed with principal component regression (PCR) and used for the identification of single and multiple electrolytes in aqueous solutions with the use of their spectra. Most of the unknown electrolytes were identified correctly. For the others, very similar electrolytes were selected with one ion identified correctly. The near-IR spectral library of aqueous solutions of electrolytes can be used as a simple and fast approach for the identification of electrolytes.

scholarly journals Temperature and H/D Isotopic Effects in the IR Spectra of the Hydrogen Bond in Solid-State 2-Furanacetic Acid and 2-Furanacrylic Acid

2012 ◽  
Vol 2012 ◽  
pp. 1-17 ◽  
Author(s):  
Henryk T. Flakus ◽  
Anna Jarczyk-Jędryka
Keyword(s):  
Hydrogen Bond ◽  
Electronic Structure ◽  
Ir Spectra ◽  
Close Relation ◽  
Coupling Mechanism ◽  
Band Frequency ◽  
Molecular Systems ◽  
Exciton Coupling ◽  
Relative Contribution ◽  
Type Coupling

Polarized IR spectra of 2-furanacetic acid and of 2-furanacrylic acid crystals were measured at 293 K and 77 K in the vO−H and vO−H band frequency ranges. The corresponding spectra of the two individual systems strongly differ, one from the other, by the corresponding band shapes as well as by the temperature effect characterizing the bands. The crystal spectral properties remain in a close relation with the electronic structure of the two different molecular systems. We show that a vibronic coupling mechanism involving the hydrogen bond protons and the electrons on the π-electronic systems in the molecules determines the way in which the vibrational exciton coupling between the hydrogen bonds in the carboxylic acid dimers occurs. A strong coupling in 2-furanacrylic acid dimers prefers a “tail-to-head-” type Davydov coupling widespread by the π-electrons. A weak through-space coupling in 2-furanacetic acid dimers is responsible for a “side-to-side-” type coupling. The relative contribution of each exciton coupling mechanism in the dimer spectra generation is temperature and the molecular electronic structure dependent. This explains the observed difference in the temperature-induced evolution of the compared spectra.

Changes of the local magnetic properties of the optically excited Nd3+ ions and their manifestation in the near IR spectra of the Nd0.5Gd0.5Fe3(BO3)4 crystal

2016 ◽  
Vol 52 ◽  
pp. 126-133 ◽  
Author(s):  
A.V. Malakhovskii ◽  
S.L. Gnatchenko ◽  
I.S. Kachur ◽  
V.G. Piryatinskaya ◽  
V.L. Temerov
Keyword(s):  
Magnetic Properties ◽  
Ir Spectra ◽  
Near Ir
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