Career profile Total Teaching/Research experience: 40

   
Guidance of Research
(Number of successful theses, supervised independently and jointly.)

a. Major Research Projects during the past 5 years

b. Major Research Projects during the past 5 years

Publications

 Total No. of Publications

 
Professional recognition

 
Work summary

The necessity for trying to calculate the intra molecular proton shielding tensor has been enumerated in the introduction by this author(1). A feasibility study has been reported (2) at the ISMAR-CA’98. Those results indicated that it seemed possible to obtain results which can be compared with experimental values for the case of the peripheral proton in the benzene ring, However, at that time, no comparison with QM calculations were made though the comparison with experimental results on aromatic protons was reported. Moreover, the contribution of the C-H bond susceptibility to the proton bonded to that carbon could not be used for reasons of reasonable validity of the point dipole approximation. The effort to apply the magnetic dipole model for the calculation of demagnetization factors (3) proved that depending on the parameters used for fragmenting a susceptibility tensor, the point dipole approximation could become valid better even at much closer proximity to the proton location (4). Thus, the possibility of using this model for details could be envisaged typically for the case of benzene molecule (5). In the present contribution, the results obtained earlier (2) could be improved, and a comparison of the results of the use magnetic dipole model could be compared also with the QM calculations of Shielding Tensors. In addition as envisaged in (4) and (5) the C-H bond contribution to the shielding of the attached proton could also be added for inclusion instead of trying to use a value derived from QM calculations on ethylene proton. These results would be discussed in view of the necessary further improvements. Such efforts might eventually provide an explanation to the remark made earlier (6) about the atom and bond susceptibility tensors obtained from the very same set of Molecular Susceptibility values. (1) https://saravamudhan.tripod.com/index.html (2) https://saravamudhan.tripod.com/id2.html (3) https://saravamudhan.tripod.com/id4.html https://saravamudhan.tripod.com/id5.html http://www.ugc-inno-nehu.com/isc2009nehu.html (4) https://saravamudhan.tripod.com/id6.html http://nehuacin.tripod.com/pre_euromar_compilation/id5.html http://nehuacin.tripod.com/id6.html (5) https://saravamudhan.tripod.com/id3.html (6) On page-682,at the end of first column by W.H.Flygare,Chemical Reviews, Vol.74, page-653(1974).

 
Research programme

INDUCED FIELD DISTRIBUTIONN CALCULATIONS IN MAGNETIZED SPECIMEN A more convnient, less laborious and less time consuming method could be evoleved and this has also proved that this came about because of the concomitant improvement in the applicability of point dipole approximation. Demagnetization ffactors available now for more than 30 years as calculated by integartion procedures could be reproduced by a pockaet calculator verion of the calculation, and this made possible calculating shielding tensors. Intra molecular intermolecular contributions have to be calculated and the details have to be eventuallyn leading to information for improving quantum chemical formailsms for the calculation of these second order magnetic properties like the shielding tensor and susceptibility tensor. The induced field calculation method holds promise in several ways for biophysical contexts and macro molecular PMR. Some of these have been borne out by the several contributions to the various symposia and conferences and the work is in progress.

 
Plan of teaching

Also the improvement in the validitty of point dipole approximation requires specialle emphasis now in the graduate and school level teaching of magnetic properties, electrostatic and magnetism aspects related to interaction of radiation with matter for the conrtext of spectroscopic studies. These can be found imentionee in the descriptions at this authors url saravamudhan dot tripod dot com slash biodata dot html

 
 
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