The electronic structure of ferrous heme with imidazole as the fifth ligand. II. Explanation of MCD spectra from the near IR region to the Soret region

1980 ◽  
Vol 72 (11) ◽  
pp. 6059-6069 ◽  
Author(s):  
Yasunobu Seno ◽  
Noboru Kameda ◽  
Jinya Otsuka
Keyword(s):  
Electronic Structure ◽  
Near Ir ◽  
Ferrous Heme ◽  
Soret Region

Electronic structure of nitrosyl ferrous heme complexes

1989 ◽  
Vol 111 (8) ◽  
pp. 2767-2772 ◽  
Author(s):  
Ahmad Waleh ◽  
Nan Ho ◽  
Lek Chantranupong ◽  
Gilda H. Loew
Keyword(s):  
Electronic Structure ◽  
Ferrous Heme

A theoretical study of the electronic structure and spectra of metalloporphine cations

1985 ◽  
Vol 63 (7) ◽  
pp. 1763-1772 ◽  
Author(s):  
W. Daniel Edwards ◽  
Michael C. Zerner
Keyword(s):  
Electronic Structure ◽  
Electronic Spectra ◽  
Theoretical Study ◽  
Visible Region ◽  
Ionization Energies ◽  
Neutral Compounds ◽  
Experimental Findings ◽  
Spin Densities ◽  
Soret Region

A theoretical study is made of the electronic spectra of Mg(II), Zn(II), and Co(III) porphine and their π cations using the INDO/S-CI spectroscopic model. The calculated electronic spectra for the neutral compounds compare well with experiment. The two low-lying π cations, one of 2A1u and one of 2A2u symmetry are both examined for each of these systems. The 2A1u cations are calculated to lie lower in energy than the 2A2u cations by only 4 kcal/mol, consistent with the findings that both ions are found depending on substituents and solvent.The visible region of the spectrum of the 2A1u species is predicted to consist of three separate bands decreasing in intensity with increasing energy, while that of the 2A2u species is calculated to consist of three allowed transitions of near equal intensity, in agreement with experimental findings. In general the Soret region of the 2A1u ions is dominated by one transition, while at least three strong bands are calculated in the Soret region for the 2A2u ions, again in reasonable accord with experiment. Charges, ionization energies, and spin densities are reported and discussed for all compounds.

Electronic structure and near-IR transitions of FcC2R and FcC4R dyads

Polyhedron ◽  
2007 ◽  
Vol 26 (2) ◽  
pp. 448-455 ◽  
Author(s):  
A.H. Flood ◽  
C.J. McAdam ◽  
K.C. Gordon ◽  
H.G. Kjaergaard ◽  
A.M. Manning ◽  
...  
Keyword(s):  
Electronic Structure ◽  
Near Ir

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

Surface Brightness Scale of Galactic Cepheids

1999 ◽  
Vol 190 ◽  
pp. 561-562
Author(s):  
G. P. Di Benedetto
Keyword(s):  
Surface Brightness ◽  
Variable Stars ◽  
Giant Stars ◽  
Near Ir

An accurate calibration of the surface brightness scaleSVas a function of the near-IR color (V–K) has been recently measured for non-variable Galactic dwarf and giant stars. It can be shown that this correlation can be applied to theSVscale of Galactic Cepheid variable stars, which are of major cosmological interest.

EELS Measurement of the Local Electronic Structure of Copper Atoms Segregated to Aluminum Grain Boundaries

1996 ◽  
Vol 54 ◽  
pp. 342-343
Author(s):  
S.J. Splinter ◽  
J. Bruley ◽  
P.E. Batson ◽  
D.A. Smith ◽  
R. Rosenberg
Keyword(s):  
Electronic Structure ◽  
Grain Boundaries ◽  
Boundary Segregation ◽  
Thin Layers ◽  
Nominal Composition ◽  
Spatially Resolved ◽  
Service Lifetime ◽  
Heat Treated ◽  
Probe Size ◽  
Local Electronic Structure

It has long been known that the addition of Cu to Al interconnects improves the resistance to electromigration failure. It is generally accepted that this improvement is the result of Cu segregation to Al grain boundaries. The exact mechanism by which segregated Cu increases service lifetime is not understood, although it has been suggested that the formation of thin layers of θ-CuA12 (or some metastable substoichiometric precursor, θ’ or θ”) at the boundaries may be necessary. This paper reports measurements of the local electronic structure of Cu atoms segregated to Al grain boundaries using spatially resolved EELS in a UHV STEM. It is shown that segregated Cu exists in a chemical environment similar to that of Cu atoms in bulk θ-phase precipitates.Films of 100 nm thickness and nominal composition Al-2.5wt%Cu were deposited by sputtering from alloy targets onto NaCl substrates. The samples were solution heat treated at 748K for 30 min and aged at 523K for 4 h to promote equilibrium grain boundary segregation. EELS measurements were made using a Gatan 666 PEELS spectrometer interfaced to a VG HB501 STEM operating at 100 keV. The probe size was estimated to be 1 nm FWHM. Grain boundaries with the narrowest projected width were chosen for analysis. EDX measurements of Cu segregation were made using a VG HB603 STEM.

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