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Relevant particulars on the CSIR Research Scheme,NEHU,Chemistry

Application for Renewal 2004 & Annual Report 2003-2004




Wednesday, September 03, 2003

To The Head, HRDG, CSIR

SUB: Submission of the Anuual Progress Report for the year 1 st Oct. 2002-30 th Sept.2003 in the Research Scheme Entitled: ShieldingCrystalStructures No:01(1767)EMR-II

I hereby submit my application for the renewal of my CSIR Scheme which is in its second year of implementation. I have tried to provide as elaborate an Annual Report as the specification would permit and which is required at item 14 of the Application. Eventhough it may not be quite apparent as to how the List of Publications, and particularly the few xerox copies of papers/abstarcts, are stemming out as a result of the work done in this scheme, the implications to the interpretative aspects of the induced field effects should be imposingly conspicuous. Needless to say that this is what dominates all the Shielding tensor related preoccupations.

The picking up of momentum in the implementation during the past few months encourages to look for the possibility of tangible results in realising the objectives of various phases spelt-out in the proposal. The recent experiences at the High field FT NMR facility at TIFR,Mumbai and the IIT Kanpur are all what was envisaged as a cordinated activity with other FT NMR centers for what is being requisitioned at the RSIC, NEHU, Shillong.

It is hereby requested that a provision be made for a possible extension of the Research-scheme tenure beyond its natural termination period of 3 years on 31st December 2004. This renewal Application is also an application for EXTENSION of the scheme in the event the project could not be completed by the end of Dec.2004.
Yours faithfully,

P.I.CSIR Research scheme 01 (1767)/ 02/ EMR-II

Request ATTENTION :  for the application with its enclosures has been sent by ORDINARY POST on the 5th Sept.2003

S.Aravamudhan 27-09-2003


IMPORTANT NOTE:-The FORM-E Contents as below are as they have been filled in the FORMAT of the FORM-E "downloadble" from the URL: http://hrdcsir.tripod.com/rs_forms.htm and the tabular columns as in the FORMAT do not appear aligned the same way in the following copy of the FILLED-IN Materials. Compare the contents by aligning with the Blank Form-E for the sequences of the headings under which different entries could be appearing.
The additional sheet materials for items 9,10,12,13 & 14 included below the FORM-E would be informative & simple enough to read

Council of Scientific and Industrial Research

Human Resource Development Group, CSIR Complex, Library Avenue, Pusa,

New Delhi - 110 012.

1. Title of the Scheme:
Shielding Parameters of Nuclei: Facilities for the Experimental Determination and Calculation by Theoretical Procedures- To Obtain Information on Crystal Structures and Molecular Electronic Structures Financial year for which renewals requested : 1st April 2004 to 31st Dec 2004 Scheme number: 01(1767)/02/EMR II>
2. Name & Address of PI::
Sankarampadi ARAVAMUDHAN Department of Chemistry North Eastern Hill University Shillong 793022 Meghalaya
Date of Commencement: dd/mm/yy 01-01-2002

3. Name of Sponsoring CSIR Laboratory (if applicable):
Collaborating with National Chemical Laboratory, PUNE
4. JRF/SRF/RA associated with the project: No Appointments Made and hence NOT Applicable Name & Designation Date of joining Date of relieving NOT APPLICABLE NOT APPLICABLE* NOT APPLICABLE
5. Details of Equipment Purchased: No Equipments purchased and hence NOT APPLICABLE Name of Equipment Cost Supplier Date of purchase/placing order for each item of equipment NOT APPLICABLE NOT APPLICABLE NOT APPLICABLE NOT APPLICABLE Note: The equipment grant once fixed cannot be enhanced. PIs are advised to give authenticated estimates of the cost of equipment. Equipment should invariably be purchased within 3 months from the date of receipt of the grant and/or sanction letter.
6. Grants received, and expenditure made in Rupees. 1st Jan.2002 to 31st March 2003 [15 months] 2nd Year 1st April 2003_ to 31st March 2004_ 3rd Year 1st April 200_ to 31st March 200_ (if applicable) 1st April 200_ to 31st March 200_ JRF/SRF/RA Sanctioned . Rs.,1,20,000 Rs. 1,32,000 RequestingRenewal NOT Applilcable Received Rs.1,20,000 NONE unspent amount brought forward N . A . N . A . Expenditure NONENONNONE NONE N . A .N . NN . A . CONTINGENCY Sanctioned Rs. 18,750 Rs. 15,000 RequestingRenewal R Not Applicable Received Rs.18,750 Letter of 28-05-2003 / 6- 6- enables spending from unspent staffletter N . A . N . A . Expenditure Rs.18,750 Being utilized for travel expenses N . A . N . A . EQUIPMENT Sanctioned Rs. 4,00,000 NONE Only the Lumpsum Sanctioned initially Not Applicable Received Rs. 4,00,000 Unspent lumpsum brought forward lumpsum N . A . Expenditure NONE Currently incurring N . A . \
7. Amount saved (if any) from the last years grant Staff Contingency Equipment Rs. 1,20,000 (Unspent) NONE R Rs. 4,00,000 [Unspent]
8. Date on which scheme will complete its normal tenure of 12/24/36 months. 31st December 2004 Whether extension beyond normal tenure has been requested Y/N. Yes . a provision for Extension is hereby requested If yes, give __12_____ months _____d/mm/yy) justification. The equipment purchase has been delayed by an year ( Extension beyond normal tenure should be requested at the PMW/one year before end of normal tenure.) as reasoned in report Note: If yes, justification for extension and programme of work to be completed. Also mention as to why the work could not be completed as per the original plan. As is evident from Annual report PURCHASE of equipments could not be earlier
9. Constraints (if any) faced in the progress of work and suggestions to overcome them. See additional sheet enclosed for item 9 10. Any deviation from original plan with its nature and cause see additional sheet enclosed for item 10 11. List of publication giving full bibliographic details (copies of the paper (s) should be enclosed) A few xerox copies enclosed 12. Summary of work done (200 words) See additional Sheet enclosed for item 12 13. Proposed programme of work for the next year (1000 words) See additional Sheet enclosed for item 13 14.. Detailed Annual Progress Report (upto five pages maximum) see additional Sheet enclosed for item 14
Note: No column should be left blank; write Not applicable (NA) wherever applicable Signature of PI Date

9.Constraints (if any) faced in the progress of work and suggestions to overcome:

In the context of the objectives of this CSIR funded research Scheme, there are certain constraints to be taken into account for the purposes of the implementation of this project. These constraints are attributable to the precepts and prescriptions, which are part of the practices at North Eastern Hill University, which have come into being due to the characteristics of the location in this region and the only possible structural developments while building up the provisions of the existing facilities, particularly, the sophisticated Instrumentation facilities at the Regional Sophisticated Instrumentation Center. It may be worthwhile trying to gather additional information by sending a One-man Team from CSIR to this location at Shillong in order to get a fist-hand appraisal by holding discussions with the Principal Investigator in addition to the possible reports from the P.I. periodically. This strategy might improve the situation for easing out of the constraints currently prevailing due to peculiarities unfamiliar to most of the Investigators and even to some extent the Funding Agencies.

During the present 21 months of the project-implementation, it has become evident that the amounts of contingency grants for this scheme (as furnished by the P.I. at the time of sending the original proposal of this Research Project) have been underestimates to some extent and hence the P.I. has the necessity to look for the over-head provisions available in the terms and conditions. In this regard, any suggestions from the funding agency, CSIR, at this juncture to clarify [the extents and reach of the availbility of the Over-heads (as per the specified 5%) specifically referring to the various head of accounts and amounts in the sanction order] would enable the smooth implementation of the project till the end.

This aspect- of the possiblity for requiring more funds than what at present has been sanctioned,would be dealt with also in the Detailed Annual Progress Report (item 14 of this application for renewal).

The staff contingency could not be utilised and the reasons for this would be indicated (in the item 14of this application for renewal).

10.Any deviation from the original plan with its nature and cause:

The necessity of having to consider the purchase of a mechanical body, of the MAS PK with its stator/rotor and sample coil assembly, as the only possible option is a deviation in the modus-operendi of the implementation. But, this is not any significant change in the objectives in the original project-proposal.

This seems, at prersent, the only option to realise the objectives. And, this possibility, that a special offer from Bruker could be available,marks a significant stride in the initiative steps towards realising the objectives.

At the on-set of the Scheme it was intended to procure only the Stator/Rotor part for the probe-accessory. But these parts alone could not become available from any of the manufacturers since these are not sold as price-listed saleable items.

The entire project work, to what ever extent possible till this stage, have been carried out by the prinicipal investigator alone since there have been no applications seeking to be appoint as JRF/SRF/RA in this scheme till now. Further efforts on to look out for aspirants to work in this Scheme.

The timely collaborative efforts are sought by the P.I. promptly as and when required and it has been available to the P.I is a considerable encouragement to reach up to this stage.

12.Summary of work done:

For the first phase of the implementation of the project it was necessary to formulate a request for quotation for the purchase of items which was a time consuming effort and resulted only in the revelation that the stator/rotor for MAS probe is not a price listed saleable item since these are supplied only as spare parts to a commercial Magic Angle Spinning Probe Accessory originally supplied and installed by the respective manufacturers. It is a creditable progress made to have obtained a quotation from Bruker (as a special offer) for purchasing the required item along with the coil assembly in the mechanical body for the probe. Procuring this assembly and mechanical body would make the mechanical workshop jobs unnecessary. This would be a relief from the designing, drawing and machining-processes for the probe construction.

When such a MAS probe assembly construction has been successfully completed (this essentially being a facility to experimentally measure shielding parameters of nuclei by MAS technique) the category of experiments possible with this unit can be expanded if the present efforts of the P.I. indicate the feasibility of measurements along the line of some of certain solution state Magnetic Moment measurements of transition metal ions. The exploratory measurements in this regard have been till now carried out with 60 MHz, 80 MHz, 90 MHz, 400 MHz and 600 MHz.

13. Proposed programme of work for the next year:

Since the quotation for the Mechanical Body of the MAS Probe (MAS PK) has been received during July-August 2003, it would be processed to place purchase-order with the manufacture (Bruker) to have the assembly delivered at NEHU, Shillong. If this process could be promptly gone through, then, in about sixmonth time (by about the February month of year 2004) it should be possible to get the MAS PK available for making further progress with the construction of the Probe-Accessory.

After receiving the mechanical part, the assembling of the electronic part (for which the electronic components are to be procured) and tuning the electronic part with the sample coil to match to the impedances of transmitter/receiver (of the spectrometer console) would be initiated with the stated collaboration at NCL, Pune. Completing with the performance evaluation at the site on the spot at RSIC, NEHU should enable the realization of the first phase of the project.

It is intended to send out an advertisement (once again) for the look out to appoint JRF/SRF/RA in the scheme for the next one year to benefit any aspirant to get to know these specific construction aspects of a probe-assembly.

The shielding parameter calculations and measurement aspects would be pursued more intently to result in a possible full-swing take-off situation in this regard as the termination date of this present duration of the sanctioned project nears by December 2004.

The effort to supplement with the bench-top models of the pulsed NMR Spectrometer version (which has been earlier considered by an evaluation committee at CSIR) would be pursued. This time the request made being that instead of considering two models (units) at one instance (total cost amounting to Rs.79 Lakhs) the provision of extra equipment grant of Rs.42 Lakhs (for a BRUKER Minispec model) may be considered by an appropriate evaluation committee. This would enable the onset of the additional provisions to the existing Pulsed NMR facilities while nearing the termination date of the Scheme as per the present terms of the sanction.

The process of trying to develop data-base handling capabilities for the generation of spectrometer data to be exported to a REMOTE SITE where the data can be processed for use is an aspect which is yet in a very early stage. It should be possible to provide a database, to begin with, which can be procured by purchase of a software-package and install it at the spectrometer site in a P.C. for the search of spectroscopic and structural data to enable ease of interpretation of NMR results. A preliminary one-month evaluation package was studied and the findings have been documented by the P.I. at the URL: http://geocities.com/amudhan_nehu/on_spectrasurf.html This matter would be pursued to look for possible expanded access and a request for funds would be made during the next year.  http://geocities.com/saravamudhan1944/ugc_inno_proposal.html

The exploratory work till now at 60, 80, 90, 400, and 600 MHz liquid HR FT NMR spectrometers would have to be reinvigorated to study carefully the line-shape variations seen in some of these spectra depending upon the way a capillary is placed in the 5mm NMR tube, the concentration gradients of the prepared mixtures, the sample coil geometries at the various magnet configurations (the permanent, electro- and supercon magnet systems) thus enabling reliable paramagnetic bulk susceptibility shifts in the paramagnetic ion solutions in aqueous media, and ,for the same solutions, when water is placed inside in a capillary so as to be surrounded by the paramagnetic ion solutions of variable concentrations. The effect paramagnetic ions (the bulk-susceptibility induced fields) across a glass interface at the inner capillary tube has been reported for solid Cu So4 and Cu Cl2 have been reported earlier from early NMR work using 60 MHz permanent magnet systems. And these observations would be investigated with the possibilities using solids inside and outside sample regions within the same sample tube, obtaining the High-Resolution Solid State spectra using the Magic angle Sample Spinning Technique.

14.Detailed Annual Progress report


Principal Investigator, CSIR Research Scheme

Shielding Parameters of Nuclei: Facilities for the Experimental Determination and Calculation by Theoretical Procedures To Obtain Information on Crystal Structures and Molecular Electronic Structures"
Department of Chemistry

North Eastern Hill University

Shillong 793022 Meghalaya

Annual Progress Report for the year 2002-2003

The Initial Report for the First year Progress Year 2002 was submitted duly to the HRDG, CSIR along with detailed set of enclosures. Subsequently, a request, for sending 14 more copies of that report, was received from CSIR and the same could be supplied in phases. By March 2003 the required copies could be supplied. A Xerox copy of TEXT of that Report for the year 2002 may be found enclosed herewith for reference and the enclosures cited below that Text are not enclosed.

The Principal Investigator could meet the Collaborating Scientist at the Central Leather Institute, Chennai and could discuss and draft out a REQUEST for QUOTATION for the Stator/Rotor and Electronic components for the construction of the MAS probe assembly. A copy of this quotation sent to the manufacturers (Varian Associates, Doty NMR and Bruker) may be found enclosed herewith. All manufacturers sent replies promptly within a reasonable time. But the replies were all only to the effect that the Stator/Rotor assemblies are not available as price listed saleable items.

By this time the P.I. had the opportunity to meet the Sales- Manager (of Bruker Biospin, Switzerland) as is usual, on the occasion of the Annual Meeting of the NMRS and NMRS Symposia 2003 held at IIISc Bangalore and discussed the matter with regard to providing the Stator/Rotor Assembly. The P.I. explained precisely the purpose of this project and the amounts sanctioned by the Funding Agency, CSIR, and could clarify few other particulars regarding this project and the spectrometer facility at RSIC, NEHU. The Managing Director, Bruker India Scientific, Bangalore was also consulted. Soon the Sales Manager, Bruker Biospin could indicate about the possibility of a special offer of the mechanical body of this probe with Stator/rotor and sample coil assembly at the costs, which would be commensurate with the presently available sanctioned amount of equipment grant of Rs.4 Lakhs. Further correspondences after this meeting a quotation from Bruker was received for enabling the placing of a purchase order to procure this assembly.

This matter would be conveyed to the collaborating Scientist at NCL, Pune (The scientist has moved back to NCL.Pune from CLRI, Chennai). Placing of the Purchase Order, further possibilities of procuring the Electronic components, assembling and tuning for a finished probe assembly to be tested with the console of the AC 300 are all the further steps towards accomplishing the first phase of the project.

This brings the situation now to the matter of having to process through a purchase committee to place the orders as per the requirements of the Finance department, NEHU. As was pointed in the previous years Progress Report, and in subsequent correspondences of the P.I. while considering the quotation of Bench top NMR models by the Departmental Purchase Committee, the P.I. finds that the purchase committee procedures have a lot more to be spelt out for clarity.

This situation is so in spite of the fact that there are several on-going research projects for which purchases have been made by these procedures. A set of copies of correspondences with the Head of the department of chemistry, NEHU (and hence with the purchase committee) may be found enclosed. These are self explanatory enough to indicate that a lot more has to be known which at present could not be taken for granted as known, not withstanding the claims made that these procedures have been gone through several times. It is at present seemingly a time-consuming process and the P.I. is seeking clarifications from Finance and apprising the Head of the Institution on the situation regarding the purchase committee procedures.

The P.I. could recently obtain a few FT NMR spectra of paramagnetic aqueous CuSo4 solutions with a water sample inside, placed in a capillary. The measurements were made at various concentrations of the CuSo4 solution and at 90 MHz (RSIC, NEHU), 60 MHz, 80MHz, 400MHz (IIT Kanpur) and at 600 MHz (TIFR, Mumbai). These experimental measurements were made recently during August 10-27,2003 when the P.I. could use these FT NMR facilities at IIT Kanpur & TIFR Mumbai. The contingency amount of Rs.15, 000/- has been used for the travel expenses and the spectral acquisition at TIFR; Mumbai (FT NMR Varian Unity 600MHz) costs Rs.500/- per sample/spectrum. The P.I. required 13 spectra in all at TIFR for the initial exploratory stage.

A Xerox copy of this set of spectra would be enclosed herewith and at this stage it may not be much conclusive to comment upon the observations and outcomes. A lot more measurements are to be made. Eventually the possibility of trying to extend the solution state HR NMR techniques (for solution state magnetic moment measurements) to solid state HR NMR studies by MAS technique would be investigated. The available literature at the moment does not seem to have been compiled to such a form, which would enable the use of these possibilities. These would be the future efforts.

As reported in the Webpage URL: http://geocities.com/amudhan_nehu/on_spectrasurf.htmla beginning has been made to provide data base facilities for use of Spectroscopic Data and early experiences are being gained as to how to go about generating & exporting databases in connection with the use of Spectrometers from remote locations. Acquiring data from a Spectrometer at a CENTRAL facility, and exporting the spectrometer output as database to a remote location for the user to process the data conveniently, can greatly reduce the necessity to install spectrometers at remote locations.

The process of trying to acquire at least one Minispec (Bruker) Unit can greatly reinforce the utility of this project at the final stage enhance the utility after the completion of the duration of this scheme.

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