Explaining the trends of Nuclear Shielding caused by Magnetic moments related to Susceptibilties

The Summing Procedure and the volume elements with the Benzene Molecular Perspective
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The 2nd Alpine Conference on Solid-State NMR ,Chamonix Mont-Blanc, France Sept 9-13,2001
ISMAR-CA '98 TU Berlin Aug.1998
The Summing Procedure and the volume elements with the Benzene Molecular Perspective
Shielding- and Demagnetization-factor Calculations
A Graphical Depiction of the Results on the Calculation of Demagnetization
Explanation & illustration of Induced Field Calculations at Points Outside the Specimen Close to it
96th Indian Science Congress:Dividing a Magnetic Moment and Distributing for Ind. Field Calculations
Any Spill Overs from OR to the nanostructures in materials?
Pictorial Depiction of Semimicro Volume Elements Graphical Plots of Calculations
The contribution to International Biophysics Congress,Argentina,April 27-May 1, 2002
Poster Presentation at XIV I.B.C, Buenos Aires
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A webpage of this site  http://saravamudhan.tripod.com/id12.html (see the left side links-panel: "other related webpages")consists of a list of the contributions in pususance of the title"Explaining the trends of Nuclear Shielding caused by Magnetic moments related to Susceptibilties"

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Below is an effort to calculate the induced field due to the susceptibility of the ring by point dipole model at points very close to the circulation area/volume outside the cloud

An Abstract Submitted to the Discussion Meeting of the Indian Biophysical Society at CHENNAI,Guindy Campus of UOM
during 21st-23rd JAN.2002-A Poster contribution

benzfrt.jpg

benzfrt.jpg

An emphatic reminder to the fact that all these efforts though seem to be tending towards the right limiting values in every one of the applications still the validity requires to be acertained by further extensions







 

 

 

 

APPLICABILITY OF A REPORTED SIMPLE METHOD OF CALCULATING INDUCED FIELDS TO CALCULATE CONTOUR-MAPS OF RING-CURRENT-EFFECT SHIELDING VALUES FOR MACRO- (BIO-) MOLECULAR STRUCTURE DETERMINATIONS 
                                                        
     S.Aravamudhan, Department of Chemistry, North Eastern Hill University,Shillong     793022 MEGHALAYA 

The SHEETS displayed at the Chennai Discussion Meeting have been scanned and uploaded to make up a WEBSITE

Visit Web Site:   http://geocities.com/amudhan20012000/Confview.html                         

In the literature attempts to make use of NMR methods for the geometrical, structural determination have been abundantly reported. Initial efforts were to make use of the dipolar interaction parameters to determine the internuclear distances in solid state single crystal materials1 and after the advent of the Nuclear Overhauser Effect (NOE) the dipolar-interaction dependent relaxation mechanisms and the related equations could be used2 with the experimentally determined enhancement factors to quantitatively infer on the internuclear distances in small molecules even in the liquid state studies which made the utility of High Resolution NMR Spectroscopy extend into the realms of structural determinations comparable2 with the X-ray methods. Further adapating the NOE consequences with the more recent multiple-pulse FT NMR techniques with the capabilities of the Highfield Spectrometers NMR could be potentially used with several combinations of theoretcal and experimental parameters fitting into optimisation computational techniques for the macromolecular structural determinations - the most preferred interaction being the dipole-dipole interactions manifesting in NMR, for such determinations3.
The more commonly used chemicalshift parameter which is used for electronic geometrical structural detrminations and the spinspin coupling constants in the liquid state samples become tractably and quantitatively distance-dependent mainly due to the ringcurrent effects when they are as large as in the case of aromatic rings present in the molecule and efforts to calculate these effects have been reported4 with tables and contour diagrams, in the literature for the reading-out of distance values when the corresponding Shielding parametrs (measured experimentally as chemicalshifts) values can be obtained from NMR experiments.
It has been possible to enunciate5 a simple, programmable summing method to calculate the induced fields due to electron-circulations in molecular specimens and in sample specimens of macroscopic size used in NMR studies by considering the magnetic susceptibilty as the available input parameter. But till now the considerations have been with isotropic susceptibility values in homogeneously magnetized specimens.
In the case of an aromatic ring the corresponding susceptibility parameter is an anisotropic second rank tensor property and it is intended in this contribution to put forward the practicabilities and limitations of the mathematical method mentioned as above5 while applying it with the available susceptibility tensor values with an outlook projected for the possibility of using these calculations effectively for the macromolecular structural determinations4 .
These projections have not yet reached a level to be discussed with quantitative exapmles. But the confidence obtained till now with these methods5 it should be possible to expose a possibilty for the macromolecular case and from the comparison of the available literature reports it should be possible to obtain from the users an overview even at the outset for the actual contexts where this can be of added advantage and whether there could be any at all.
In the light of an earlier-literature coverage the present method of calculations will be described and summarised with comments even without actual quantitative calculated values would be depicted in the poster presentation.

REFERENCES:                                                                                              1. Introduction to Magnetic Resonance with applications to Chemistry & Chemical Physics, A.Carrington and A.D.McLachlan, Harper International Edition 1967, Harper & Row, Chapter 3 - Nuclear Resonance in Solids, Sections3.3-3.5
2. (a) The review article on Double Resonance Techniques in NMR ,Angewandte Chemie Vol.10 by von Philipsborn (b) The book on Nuclear Overhauser Effect by J.H.Noggle et.al ,Academic Press
3. The several applications of NOESY technique to Macromolecular Structural determinations and its variations.
4. Applications of Ring-current Calculations to the Proton NMR of Proteins and Transfer RNA , Stephen J.Perkins in BIOLOGICAL MAGNETIC RESONANCE, Vol.4, Edited by Lawrence J.Berliner and Jaques Reuben, Chapter 4, pages 193-336. The Y , f energy contour diagrams(the Ramachandran diagrams) and the similar corresponding Y, f spin-spin coupling contour digrams(Karplus equations) are well known.
5. (a) A Report on the Demagnetization Factor and Induced Field Calculations for Standard Sample Shapes, S.Aravamudhan , Symposium on Spacially Resolved Magnetic Resonance & 7th NMRS Symposium , Feb.2001 , C.L.R.I / I.I.T.,Madras, Chennai (b) Induced Fields Due to a Magnetized Specimen S.Aravamudhan , 2nd Alpine Conference on Solid State NMR , Chamonix Mont-Blanc, France , POSTER 2 , Sept. 2001. (c) Implications of Calculating the Full Shielding Tensor of Benzene Molecule Using a Magnetic Dipole Approximation , S.Aravamudhan et.al., 4th NMRS Symposium , Feb.1998, I.I.Sc., Bangalore. (d) Investigating the Feasibility of Calculating Intramolecular Shielding Tensors Using a Magnetic Dipole Model , S.Aravamudhan , Proceedings of the Joint 29th Ampere-International Conference on Magnetic Resonance & Related Phenomena, Technische Universitt Berlin, Berlin page 501,August 1998.