Variation of chemical shifts with molecular geometry through the equilibrium corresponding to a geometry optimization

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dc.contributor.authorAravamudhan, S
dc.date.accessioned2011-04-01T10:56:35Z
dc.date.available2011-04-01T10:56:35Z
dc.date.issued2011-04-01T10:56:35Z
dc.descriptionTHis is an annuasl event and Dr. Aravamudhan is a regular contributor to these symposiaen_US
dc.description.abstractWhen the Geometry Optimization for equilibrium (stable) geometry procedure is explained on the basis of the applicability of variation principle, then the molecule passes through a minimum of potential energy to recognize the most stable structure as corresponding to the minimum. For such a passage through a series of structures on both sides of the minimum energy, if the chemical shifts of the nuclei in the molecule are also calculated for the series of structures, would there be a possibility to recognize the characteristics of the stable structures? This is a pertinent question and since the Computational methods result in the Full Tensor element values (not merely the isotropic, trace value), it is probably worth the while looking into the above question, with the variation of the chemical shift tensor properties tracked through the series of structures encountered during the geometry optimization procedure. For this perspective a beginning can be made with what ever effort is known in the literature to document the chemical shift dependence on the geometry parameters. Since the Solid State High Resolution NMR is gaining in importance in structure determination (small molecules, and polymeric macro molecules also of biologically relevant) a question of the variation of chemical shift with geometry, and explaining the trends on the basis of the electron population analysis would lead to a situation of using full tensor information similar to the way chemists these days interpret the isotropic liquid HR NMR spectra. In this context the consideration in the cited reference (1) for the trends of methyl group proton (isotropic and anisotropic part of the) chemical shift tensor can be viewed from the point of view of the available electronic structure information by the quantum chemical computation for the electron distribution within the molecule. The relevance of such considerations would be highlighted with regard to the HR Single Crystal PMR results as in cited reference (2).en_US
dc.description.sponsorshipPersonal Expense from NEHU pensionary benefitsen_US
dc.document.departmentDepartment of Chemistryen_US
dc.document.editionNoneen_US
dc.document.placeofpublicationCentre of Biomedical Magnetic Resonance,SGPGIMS Campus, Raibarelly Road,Lucknow , 226014 INDIAen_US
dc.document.publisherNational Magnetic Resonance Society, Registered Office at IISc., Bangaloreen_US
dc.document.sourcehttp://aravamudhan-s.ucoz.com/nmrs2009_ibs2009_nsc11.html#NMRS2010en_US
dc.document.yearofpublication2010 in the book of Abstracts of NMRS2010en_US
dc.identifier.urihttps://dspace.nehu.ac.in/handle/1/4492
dc.journal.pagerange1-12en_US
dc.language.isoenen_US
dc.relation.ispartofseriesNMRS symposia Abstracts;
dc.seminar.conferencenameAnnual Nationmal Magnetic Resonance Society Meeting & Special Symposium on Biomedical Magnetic Resonanceen_US
dc.seminar.conferencenumber16th National Magetic Resonance Society Meeting &en_US
dc.seminar.placeofseminarCBMR, SGPGIMS, Lucknowen_US
dc.seminar.seminaryear2010/February 21- 24, 2010en_US
dc.subjectChemical shiftsen_US
dc.subjectMolecular geometryen_US
dc.subjectGeometry optimizationen_US
dc.subjectGeometry Optimizationen_US
dc.submitter.addressNorth-Eastern Hill University, Shillong 793022en_US
dc.titleVariation of chemical shifts with molecular geometry through the equilibrium corresponding to a geometry optimizationen_US
dc.typeArticleen_US
dc.typePresentationen_US
dc.typeWorking Paperen_US
dc.typeSeminar/Conferenceen_US
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