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The web page created on: 12th November 2011 at NEHU campus Shillong
This WebPage last updated on 31st January 2012 while at Chennai

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CRSI NSC14 February 3 – 5, 2012,at CSIR-NIIST in Trivandrum

This title Image has been copied from the website for CRSI-NSC14 at the NIIST website

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This event of CRSI-2012 is one of the events during Jan.-Feb. 2012
URl for all the events in 2012 at

Presentation by this author: 13th NSC of CRSI, CRSI Symposium 2011

             EMail ID of Dr.S.Aravamudhan:

The website for the event:

Announcements/Circulars/Brochure: 1. NSC_14_page1.jpg       2.NSC_14_page2.jpg

A preamble for the work being reported:

ABSTRACT of enlisted Poster #74 /Crsi_NSC14_ABSTRACT.doc

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Presentation by this author: 13th NSC of CRSI, CRSI Symposium 2011

CRSI-NSC14: ABSTRACT Submiited & Accepted

View list  of accepted abstracts for poster presentation.

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Visualizing a Cycloaddition by the Abinitio SCF Methods;
a Case Study of Finding Rationale of a Fictitious “Spin bookkeeping” Structure to Simulate NMR spectra.

Department of Chemistry
North Eastern Hill University
NEHU Campus Shillong 793022

As described in the introductory material in document of this author (1), the rationalization of “average structures” which results in experimental NMR spectra -with the theoretically possible “averagable structures”, has been not straightforward in particular with biological macromolecules. The organic molecular polymers are included among the category of macromolecules whose structures have been characterized by NMR spectroscopy by Heatley and Bovey (2). Among these, the specific instance of Polystyrene stands out as a typical case where the backbone proton NMR spectrum of isotactic polystyrene lends itself for  an exact simulation but only by invoking a cyclic (dimeric-) structure presenting 6 spin system, that structure  which is stated not to be taken too literally.

Such  a fictitious structure makes possibile the inclusion of certain spin-spin coupling constants for simulation which, otherwise, is not simple enough to infer. Obviously  these Spin-Spin interactions occur by mechanisms transmitted through bonds, and it is surprising that a structure which is “fictitious”, can be revealing such through-bond routes by which the exact simulation of the observed NMR spectra. Hence, it was considered worth the while, trying to find out the possibility of the stability criterion for a dimeric Styrene with the possible QM methods by Geometry Optimization and verify with the calculation of the chemical shifts for such a dimer. A thorough literature survey of the possibility for the occurrence of such dimeric structure of styrene molecule was not to be undertaken lest those conditions may build up a bias, for an “Only Theoretical Model” by Abinitio Calculations.

There have been reports earlier on Biological molecules extensively using merely the SCF method with STO 3G basis sets, calculating mainly using the Specifically varied fixed geometries, inferring on the environments in biological systems; and, no detailed potential energy surfaces were profiled. Only limited structures and resulting plots were seemed to enable quite a lot to infer. Hence, a similar approach using the Abinitio SCF method with the STO 3G basis set at the working online-demo version of the  certain convincing trends arrived at. The progress of such Optimization calculations could be conveniently downloaded and archived at anyone’s personal internet domain as displayable material, which can be downloaded at any convenient terminal for a review. This case study and its convenience would be reported (3) along with the simulated Spectra and Optimized Geometries.

   (2) F.Heatleyand F.A.Bovey, Macromolecules, Vol.1, page 301 (1968). Reference #7 on page 129, Section IV, in the  Book "High Resolution NMR of Macromolecules" by Frank A. Bovey,Academic Press, NY,London (1972).
   (3) Webpage under construction:

In the abstract text above it was mentioned that no effort was made to find out about the actual formation of such dimerized styrene molecules:NEVERTHELESS some indications below:CLICK on the image below

CLICK on image
Posted on 31st Jan. 2012

While considering the NMR of Polystyrene,
it is worth noting the early considerations  on the NMR of Styrene(hotlink)

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The above simulated NMR spectrum for Polystyrene was mentioned in the text of the Abstract above. Click on the image to view calculated chemical shift spetra and experimental spectra of Styrene & Polystyrene as TOPICALLY relevant for this abstract

This above image was uploaded on 6th Dec. 2011 at NEHU campus Shillong

Click on image for more travel details
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"Travel & Stay"--->upload on 25th Jan 2012

CLICK HERE  to dispaly scanned images of the Money Receipts

R.S.C. Programme/2nd Feb.2012            N.S.C. Programme/2nd Feb.2012

Poster Site :   Poater #P12 on page 52 of the Book of NSC14-Abstracts

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View list  of accepted abstracts for poster presentation.   Abstract#74

as per the RSC Programme linked above
EMail id of: Prof.S.Aravamudhan:-


Styrene to Polystyrene structure; Simulated Proton NMR of styrene; The numerical Table of Chemical Shifts and coupling constants For Anlysis of Polystyrene proton NMR Spectra from the Book of F.A.Bovey

Cyclic dimer – a spin book keeping spin system for Polystyrene: Experimental & simulated Polystyrene Proton NMR; Experimental Proton NMR spectrum of Styrene from NMR Spectral database

The Spin Book Keeping dimer-data illustrated for polystyrene; Polystyrene spectra simulated using FID simulator
Abstract for this presentation

An inventory of webmo Jobs archived by this author: A description

Inventory of Jobs related to cycloaddition, and the calculation of Chemical shifts.

A photographic illustration of the Webmo site Job summary windows

The possible conformation of Dimeric styrene; the most appropriate conformer on the basis of NMR Spectra.

Energy, structure and the Symmetry properties of the Conformers of styrene-dimer as in Sheet-08.

Details of the WebMo job for the calculation of Energy, structure and Chemical shifts and the NMR chemical shift spectral plot.

Structure sequence during Geometry optimization of Two styrene molecule resulting in cyclic dimer at the end of optimization. A case of cycloaddition visualized.
Abstract #12 in Book of abstracts
Abstract on the left and Certificate on the right

Certificate of partticipation

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