Electronic Structure, Quadrupole Splitting, Chemical Shift, and Susceptibility of Ferrous Iron in Anhydrohemoglobin, Anhydromyoglobin, and Bispyridinehemin

1970 ◽  
Vol 52 (5) ◽  
pp. 2473-2477 ◽  
Author(s):  
A. Trautwein ◽  
H. Eicher ◽  
A. Mayer
Keyword(s):  
Electronic Structure ◽  
Chemical Shift ◽  
Quadrupole Splitting ◽  
Ferrous Iron

Mössbauer Effect in Biomedical Research: Variations of Quadrupole Splitting in Relation to the Qualitative Changes of Biomolecules

1996 ◽  
Vol 51 (5-6) ◽  
pp. 381-388 ◽  
Author(s):  
M. I. Oshtrakh
Keyword(s):  
Electronic Structure ◽  
Quadrupole Splitting ◽  
Biomedical Research ◽  
Mössbauer Effect ◽  
Molecular Level ◽  
Mossbauer Effect ◽  
New Information ◽  
Mössbauer Parameters ◽  
Small Change ◽  
Qualitative Changes

Abstract This review deals with studies of the variations of quadrupole splitting, electronic structure and stereochemistry of iron associated with qualitative changes of biomolecules. The possibility to determine various iron containing species resulting from the destruction of biomolecules using Mössbauer parameters is shown. A small change of iron stereochemistry leads to a small change of the iron electronic structure which could be detected by small changes of quadrupole splitting. It is expected that quadrupole splitting of iron gives new information for biomedical research on a molecular level.

Connections Between 11B NMR Chemical Shifts and Electronic Structure in Metallaboranes. A Précis

1999 ◽  
Vol 64 (5) ◽  
pp. 767-782 ◽  
Author(s):  
Thomas P. Fehlner
Keyword(s):  
Electronic Structure ◽  
Chemical Shift ◽  
Transition Metal ◽  
Coordination Number ◽  
Chemical Shifts ◽  
Metal Cluster ◽  
Short Review ◽  
Electronic Charge ◽  
Chemical Shift Change ◽  
11B Nmr

An analysis of selected sets of metallaboranes in terms of a molecular orbital (MO) model of 11B chemical shift change is used to demonstrate the origin of transition metal effects on boron shifts for: (i) M-B edge protonation; (ii) replacement of direct B-B by M-B interactions; (iii) encapsulation of B in a metal cluster; (iv) change in metal identity; and (v) change in vertex coordination number. Metal effects on both filled and unfilled MO's are important but changes in the latter appear to dominate. Consequently, models based solely on filled orbital properties, e.g., electronic charge, are inadequate. A short review with 56 references.

Chemical aspects of the Mössbauer effect

1965 ◽  
Vol 287 (1410) ◽  
pp. 343-362 ◽  
Keyword(s):  
Magnetic Properties ◽  
Chemical Shift ◽  
Electronic Properties ◽  
Quadrupole Splitting ◽  
Absorption Spectra ◽  
Ligand Field ◽  
Iron Compounds ◽  
Structural And Magnetic Properties ◽  
Mössbauer Parameters ◽  
Structural Significance

The Mössbauer parameters ΔE Q (quadrupole splitting) and δ (the chemical shift) for iron compounds are discussed in relation to the electronic properties of the iron atoms, the known structural and magnetic properties of the compounds, their absorption spectra, and the ligand field strengths. The structural significance of the results obtained for some of the compounds experimentally studied in this work and elsewhere is given.

scholarly journals Demystifying fluorine chemical shifts: electronic structure calculations address origins of seemingly anomalous 19F-NMR spectra of fluorohistidine isomers and analogues

2015 ◽  
Vol 17 (45) ◽  
pp. 30606-30612 ◽  
Author(s):  
Chandana Kasireddy ◽  
James G. Bann ◽  
Katie R. Mitchell-Koch
Keyword(s):  
Electronic Structure ◽  
Chemical Shift ◽  
Electron Density ◽  
Nmr Spectra ◽  
Chemical Shifts ◽  
Electronic Structure Calculations ◽  
19F Nmr ◽  
19F Nmr Spectra ◽  
Structure Calculations

Understanding localization/delocalization of fluorine electron density is shown to be critical for predicting and interpreting fluorine chemical shift.

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